N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide

C29H25N3O3S2 — CID 18910839

IUPACN-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
SMILESCc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)COc4ccccc4)c3)c2C#N)cc1
InChIInChI=1S/C29H25N3O3S2/c1-19-11-13-21(14-12-19)26-18-36-29(25(26)16-30)32-28(34)20(2)37-24-10-6-7-22(15-24)31-27(33)17-35-23-8-4-3-5-9-23/h3-15,18,20H,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeySNEVDCPLRDIXAZ-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.73
Rot. Bonds9

About N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide

N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide (PubChem CID 18910839) has the molecular formula C29H25N3O3S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
PubChem CID18910839
Molecular FormulaC29H25N3O3S2
Molecular Weight527.67 g/mol
Exact Mass527.13
IUPAC NameN-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
SMILESCc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)COc4ccccc4)c3)c2C#N)cc1
InChIInChI=1S/C29H25N3O3S2/c1-19-11-13-21(14-12-19)26-18-36-29(25(26)16-30)32-28(34)20(2)37-24-10-6-7-22(15-24)31-27(33)17-35-23-8-4-3-5-9-23/h3-15,18,20H,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeySNEVDCPLRDIXAZ-UHFFFAOYSA-N
XLogP6.73
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 18910940
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 18909651
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898241
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911499
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911369
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18911037
4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18897975
2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897581
methyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910936
N-[(E)-3-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19053351
ethyl 4-(4-methylphenyl)-2-[[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]thiophene-3-carboxylate
CID 18910937

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide (CID 18910839) is N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide is Cc1ccc(-c2csc(NC(=O)C(C)Sc3cccc(NC(=O)COc4ccccc4)c3)c2C#N)cc1.
What is the InChIKey of N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
The InChIKey is SNEVDCPLRDIXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S2/c1-19-11-13-21(14-12-19)26-18-36-29(25(26)16-30)32-28(34)20(2)37-24-10-6-7-22(15-24)31-27(33)17-35-23-8-4-3-5-9-23/h3-15,18,20H,17H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide has a molecular weight of 527.67 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 18910839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).