IXY

N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Created:	2014-09-29
Last modified:	2015-08-05

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	0
Bond Count	69
Aromatic Bond Count	21

2D diagram of IXY

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Chemical Component Summary
Name	N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Systematic Name (OpenEye OEToolkits)	2-[2-[2-(1H-indol-3-yl)ethylamino]ethanoylamino]-N-(phenylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula	C₂₈ H₃₀ N₄ O₂ S
Molecular Weight	486.628
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c4c(sc1NC(=O)CNCCc3c2ccccc2nc3)CCCC4)NCc5ccccc5
SMILES	CACTVS	3.385	O=C(CNCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)NCc5ccccc5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[nH]c5c4cccc5)CCCC3
Canonical SMILES	CACTVS	3.385	O=C(CNCCc1c[nH]c2ccccc12)Nc3sc4CCCCc4c3C(=O)NCc5ccccc5
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CNC(=O)c2c3c(sc2NC(=O)CNCCc4c[nH]c5c4cccc5)CCCC3
InChI	InChI	1.03	InChI=1S/C28H30N4O2S/c33-25(18-29-15-14-20-17-30-23-12-6-4-10-21(20)23)32-28-26(22-11-5-7-13-24(22)35-28)27(34)31-16-19-8-2-1-3-9-19/h1-4,6,8-10,12,17,29-30H,5,7,11,13-16,18H2,(H,31,34)(H,32,33)
InChIKey	InChI	1.03	XGJXJNNCXIECFE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137349565

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