5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

C22H20N4O2S2 — CID 22780535

IUPAC5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(C)Sc2ccc(N)cc2)c1C#N
InChIInChI=1S/C22H20N4O2S2/c1-13-18(12-23)22(30-19(13)21(28)25-16-6-4-3-5-7-16)26-20(27)14(2)29-17-10-8-15(24)9-11-17/h3-11,14H,24H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyDQRNUTIPSYNCJP-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.88
Rot. Bonds6

About 5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (PubChem CID 22780535) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
PubChem CID22780535
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(C)Sc2ccc(N)cc2)c1C#N
InChIInChI=1S/C22H20N4O2S2/c1-13-18(12-23)22(30-19(13)21(28)25-16-6-4-3-5-7-16)26-20(27)14(2)29-17-10-8-15(24)9-11-17/h3-11,14H,24H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyDQRNUTIPSYNCJP-UHFFFAOYSA-N
XLogP4.88
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 23098287
5-[2-[3-[[(E)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19321978
5-[2-[3-[[(E)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19052438
5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 53275050
2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
CID 53270797
N-(4-aminophenyl)-2-phenylsulfanylpropanamide
CID 43187412
5-[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 19052042
4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
CID 18911873
4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide
CID 18910784
5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 18909464
ethyl 2-[2-(3-acetamidophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18908737
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The IUPAC name of 5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide (CID 22780535) is 5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)C(C)Sc2ccc(N)cc2)c1C#N.
What is the InChIKey of 5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
The InChIKey is DQRNUTIPSYNCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-13-18(12-23)22(30-19(13)21(28)25-16-6-4-3-5-7-16)26-20(27)14(2)29-17-10-8-15(24)9-11-17/h3-11,14H,24H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide?
5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 22780535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).