327

(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine

Created:	2008-09-26
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	1
Bond Count	29
Aromatic Bond Count	5

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Chemical Component Summary
Name	(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
Systematic Name (OpenEye OEToolkits)	(3S)-3-propyl-3,4-dihydro-2H-thieno[2,3-f][1,4]oxazepin-5-imine
Formula	C₁₀ H₁₄ N₂ O S
Molecular Weight	210.296
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O1c2ccsc2C(=[N@H])NC(C1)CCC
SMILES	CACTVS	3.341	CCC[CH]1COc2ccsc2C(=N)N1
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C1c2c(ccs2)OCC(N1)CCC
Canonical SMILES	CACTVS	3.341	CCC[C@H]1COc2ccsc2C(=N)N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C/1\c2c(ccs2)OC[C@@H](N1)CCC
InChI	InChI	1.03	InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1
InChIKey	InChI	1.03	JIIBOYBTIWHZFJ-ZETCQYMHSA-N

Drug Info: DrugBank

DrugBank ID	DB07001
Name	(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine
Groups	experimental
Synonyms	(3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase, endothelial	MGNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAP...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682