7KJ

(7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Created: 2016-11-04
Last modified:  2017-02-08

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count1
Bond Count69
Aromatic Bond Count21
2D diagram of 7KJ
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Chemical Component Summary

Name(7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Systematic Name (OpenEye OEToolkits)(7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
FormulaC28 H28 N4 O3 S
Molecular Weight500.612
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(CN2C=Nc3sc4C[CH](CCc4c3C2=O)NCc5c(C)onc5C)c6ccccc16
SMILESOpenEye OEToolkits2.0.6Cc1c(c(on1)C)CNC2CCc3c(sc4c3C(=O)N(C=N4)Cc5ccc(c6c5cccc6)OC)C2
Canonical SMILESCACTVS3.385 COc1ccc(CN2C=Nc3sc4C[C@@H](CCc4c3C2=O)NCc5c(C)onc5C)c6ccccc16
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(c(on1)C)CN[C@@H]2CCc3c(sc4c3C(=O)N(C=N4)Cc5ccc(c6c5cccc6)OC)C2
InChIInChI1.03 InChI=1S/C28H28N4O3S/c1-16-23(17(2)35-31-16)13-29-19-9-10-22-25(12-19)36-27-26(22)28(33)32(15-30-27)14-18-8-11-24(34-3)21-7-5-4-6-20(18)21/h4-8,11,15,19,29H,9-10,12-14H2,1-3H3/t19-/m1/s1
InChIKeyInChI1.03 HBGRZTNWJBBJHU-LJQANCHMSA-N

Related Resource References

Resource NameReference
PubChem 124081192