8KU

2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-{[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide

Created: 2017-07-11
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count2
Bond Count66
Aromatic Bond Count12
2D diagram of 8KU
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Chemical Component Summary

Name2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-{[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide
SynonymsSRI-30027
Systematic Name (OpenEye OEToolkits)2-[(2~{S})-1-[2-(2-chlorophenyl)sulfanylethanoyl]pyrrolidin-2-yl]-~{N}-[[(2~{S})-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxamide
FormulaC26 H25 Cl N4 O5 S
Molecular Weight541.018
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C3(=O)C(O)=C(C(=O)NCC2Cc1ccccc1O2)N=C(N3)C4CCCN4C(CSc5ccccc5Cl)=O
SMILESCACTVS3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC[CH]4Cc5ccccc5O4
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)CC(O2)CNC(=O)C3=C(C(=O)NC(=N3)C4CCCN4C(=O)CSc5ccccc5Cl)O
Canonical SMILESCACTVS3.385 OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NC[C@@H]4Cc5ccccc5O4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2c(c1)C[C@H](O2)CNC(=O)C3=C(C(=O)NC(=N3)[C@@H]4CCCN4C(=O)CSc5ccccc5Cl)O
InChIInChI1.03 InChI=1S/C26H25ClN4O5S/c27-17-7-2-4-10-20(17)37-14-21(32)31-11-5-8-18(31)24-29-22(23(33)26(35)30-24)25(34)28-13-16-12-15-6-1-3-9-19(15)36-16/h1-4,6-7,9-10,16,18,33H,5,8,11-14H2,(H,28,34)(H,29,30,35)/t16-,18-/m0/s1
InChIKeyInChI1.03 DAFZALMPATYNDF-WMZOPIPTSA-N

Related Resource References

Resource NameReference
PubChem 131953465, 135567358