ISDA: 1DD6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MCI

IUPAC Name: (2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCCc1ccccc1)/N=C/c1ccc(Cn2cnnn2)s1

InChI: InChI=1S/C17H17N5OS/c23-17(8-4-7-14-5-2-1-3-6-14)18-11-15-9-10-16(24-15)12-22-13-19-20-21-22/h1-3,5-6,9-11,13H,4,7-8,12H2/b18-11+

InChI Key: JYQCQTYMCHAYQA-WOJGMQOQSA-N

Physiochemical Descriptor:

Formula: C19 H19 N5 O3 S2

Molecular weight: 429.516

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	(2E)-{[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}[5-(1H-tetrazol-1-ylmethyl)thiophen-2-yl]ethanoic acid
OpenEye OEToolkits	1.5.0	2-[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino-2-[5-(1,2,3,4-tetrazol-1-ylmethyl)thiophen-2-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(=N\C(=O)C(CCc1ccccc1)CS)/c2sc(cc2)Cn3nnnc3
SMILES_CANONICAL	CACTVS	3.341	OC(=O)C(=NC(=O)[C@@H](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
SMILES	CACTVS	3.341	OC(=O)C(=NC(=O)[CH](CS)CCc1ccccc1)c2sc(Cn3cnnn3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC[C@H](CS)C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCC(CS)C(=O)N=C(c2ccc(s2)Cn3cnnn3)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/t14-/m1/s1
InChIKey	InChI	1.03	DUKDFMPUZRDWLT-CQSZACIVSA-N

Chemical Database Mapping