(2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide

C20H18N4O2S — CID 138976793

IUPAC(2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)NC(=O)[C@H]2SC(N)=C(C#N)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H18N4O2S/c1-12-7-9-14(10-8-12)23-20(26)24-19(25)17-16(13-5-3-2-4-6-13)15(11-21)18(22)27-17/h2-10,16-17H,22H2,1H3,(H2,23,24,25,26)/t16-,17-/m0/s1
InChIKeyADSIZTUIBDJQJQ-IRXDYDNUSA-N
MW378.46 g/mol
LogP3.24
Rot. Bonds3

About (2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide

(2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide (PubChem CID 138976793) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is (2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide
PubChem CID138976793
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name(2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide
SMILESCc1ccc(NC(=O)NC(=O)[C@H]2SC(N)=C(C#N)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H18N4O2S/c1-12-7-9-14(10-8-12)23-20(26)24-19(25)17-16(13-5-3-2-4-6-13)15(11-21)18(22)27-17/h2-10,16-17H,22H2,1H3,(H2,23,24,25,26)/t16-,17-/m0/s1
InChIKeyADSIZTUIBDJQJQ-IRXDYDNUSA-N
XLogP3.24
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-5-amino-4-cyano-3-(4-methoxyphenyl)-N-[(4-methylphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide
CID 44542884
5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
CID 75046515
5-amino-N-(benzylcarbamoyl)-4-cyano-3-(4-methylphenyl)-2,3-dihydrothiophene-2-carboxamide
CID 42639000
(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile
CID 683707
N-[5-amino-4-cyano-3-(4-methoxyphenyl)-2,3-dihydrothiophene-2-carbonyl]piperidine-1-carboxamide
CID 42640670
N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide
CID 139091116
5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile
CID 5133685
(2S,3S)-5-amino-2-(4-fluorobenzoyl)-3-(4-fluorophenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 716395
1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea
CID 87760393
2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 3528189
(1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11911077
2-(2-cyanophenyl)-N-(4-methylphenyl)acetamide
CID 134694438

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of (2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide (CID 138976793) is (2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for (2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for (2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide is Cc1ccc(NC(=O)NC(=O)[C@H]2SC(N)=C(C#N)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is ADSIZTUIBDJQJQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-7-9-14(10-8-12)23-20(26)24-19(25)17-16(13-5-3-2-4-6-13)15(11-21)18(22)27-17/h2-10,16-17H,22H2,1H3,(H2,23,24,25,26)/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide?
(2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 138976793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).