4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide

C34H32N4O3S2 — CID 18911873

IUPAC4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(Sc2cccc(NC(=O)C3CCCCC3)c2)c2ccccc2)c1C#N
InChIInChI=1S/C34H32N4O3S2/c1-22-28(21-35)34(43-29(22)32(40)36-25-16-9-4-10-17-25)38-33(41)30(23-12-5-2-6-13-23)42-27-19-11-18-26(20-27)37-31(39)24-14-7-3-8-15-24/h2,4-6,9-13,16-20,24,30H,3,7-8,14-15H2,1H3,(H,36,40)(H,37,39)(H,38,41)
InChIKeyKRELWHIKQNFRAL-UHFFFAOYSA-N
MW608.79 g/mol
LogP8.17
Rot. Bonds9

About 4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide

4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 18911873) has the molecular formula C34H32N4O3S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
PubChem CID18911873
Molecular FormulaC34H32N4O3S2
Molecular Weight608.79 g/mol
Exact Mass608.19
IUPAC Name4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(Sc2cccc(NC(=O)C3CCCCC3)c2)c2ccccc2)c1C#N
InChIInChI=1S/C34H32N4O3S2/c1-22-28(21-35)34(43-29(22)32(40)36-25-16-9-4-10-17-25)38-33(41)30(23-12-5-2-6-13-23)42-27-19-11-18-26(20-27)37-31(39)24-14-7-3-8-15-24/h2,4-6,9-13,16-20,24,30H,3,7-8,14-15H2,1H3,(H,36,40)(H,37,39)(H,38,41)
InChIKeyKRELWHIKQNFRAL-UHFFFAOYSA-N
XLogP8.17
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-5-[[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
CID 19317859
4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide
CID 18910784
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317502
2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 53270797
N-[3-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 18911742
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901476
2-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzamide
CID 18907835
4-cyano-N,N-diethyl-3-methyl-5-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-2-carboxamide
CID 4675086
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317505
methyl 4-methyl-2-[[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18911607
5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 18909464
N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18911181

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide?
The IUPAC name of 4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide (CID 18911873) is 4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide is Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(Sc2cccc(NC(=O)C3CCCCC3)c2)c2ccccc2)c1C#N.
What is the InChIKey of 4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide?
The InChIKey is KRELWHIKQNFRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3S2/c1-22-28(21-35)34(43-29(22)32(40)36-25-16-9-4-10-17-25)38-33(41)30(23-12-5-2-6-13-23)42-27-19-11-18-26(20-27)37-31(39)24-14-7-3-8-15-24/h2,4-6,9-13,16-20,24,30H,3,7-8,14-15H2,1H3,(H,36,40)(H,37,39)(H,38,41).
What are the key properties of 4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide?
4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 608.79 g/mol, XLogP of 8.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 18911873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).