5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

C31H27ClN4O3S2 — CID 18909464

IUPAC5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C#N
InChIInChI=1S/C31H27ClN4O3S2/c1-3-26(40-24-11-7-10-23(17-24)34-27(37)16-20-12-14-21(32)15-13-20)29(38)36-31-25(18-33)19(2)28(41-31)30(39)35-22-8-5-4-6-9-22/h4-15,17,26H,3,16H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)
InChIKeyLDHTYJZGWYHHIX-UHFFFAOYSA-N
MW603.17 g/mol
LogP7.52
Rot. Bonds10

About 5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 18909464) has the molecular formula C31H27ClN4O3S2 and a molecular weight of 603.17 g/mol. Its IUPAC name is 5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
PubChem CID18909464
Molecular FormulaC31H27ClN4O3S2
Molecular Weight603.17 g/mol
Exact Mass602.12
IUPAC Name5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C#N
InChIInChI=1S/C31H27ClN4O3S2/c1-3-26(40-24-11-7-10-23(17-24)34-27(37)16-20-12-14-21(32)15-13-20)29(38)36-31-25(18-33)19(2)28(41-31)30(39)35-22-8-5-4-6-9-22/h4-15,17,26H,3,16H2,1-2H3,(H,34,37)(H,35,39)(H,36,38)
InChIKeyLDHTYJZGWYHHIX-UHFFFAOYSA-N
XLogP7.52
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.17
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide
CID 18910784
5-[2-[3-[[(E)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19050920
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18911037
5-[2-[3-[[(E)-2-benzamido-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19051448
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18902515
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18909990
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide
CID 19318663
N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902519
methyl 2-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909449
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (CID 18909464) is 5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is CCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1sc(C(=O)Nc2ccccc2)c(C)c1C#N.
What is the InChIKey of 5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The InChIKey is LDHTYJZGWYHHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O3S2/c1-3-26(40-24-11-7-10-23(17-24)34-27(37)16-20-12-14-21(32)15-13-20)29(38)36-31-25(18-33)19(2)28(41-31)30(39)35-22-8-5-4-6-9-22/h4-15,17,26H,3,16H2,1-2H3,(H,34,37)(H,35,39)(H,36,38).
What are the key properties of 5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 603.17 g/mol, XLogP of 7.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 18909464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).