5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide

C19H15ClN4O2S — CID 75046515

IUPAC5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
SMILESN#CC1=C(N)SC(C(=O)NC(=O)Nc2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN4O2S/c20-12-8-6-11(7-9-12)15-14(10-21)17(22)27-16(15)18(25)24-19(26)23-13-4-2-1-3-5-13/h1-9,15-16H,22H2,(H2,23,24,25,26)
InChIKeyDCDVAXJIAHEMTD-UHFFFAOYSA-N
MW398.88 g/mol
LogP3.58
Rot. Bonds3

About 5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide

5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide (PubChem CID 75046515) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
PubChem CID75046515
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide
SMILESN#CC1=C(N)SC(C(=O)NC(=O)Nc2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN4O2S/c20-12-8-6-11(7-9-12)15-14(10-21)17(22)27-16(15)18(25)24-19(26)23-13-4-2-1-3-5-13/h1-9,15-16H,22H2,(H2,23,24,25,26)
InChIKeyDCDVAXJIAHEMTD-UHFFFAOYSA-N
XLogP3.58
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-5-amino-4-cyano-N-[(4-methylphenyl)carbamoyl]-3-phenyl-2,3-dihydrothiophene-2-carboxamide
CID 138976793
5-amino-3-(4-tert-butylphenyl)-4-cyano-N-[(3-methoxyphenyl)carbamoyl]-2,3-dihydrothiophene-2-carboxamide
CID 138757197
5-amino-4-cyano-N-(diethylcarbamoyl)-3-(4-hydroxyphenyl)-2,3-dihydrothiophene-2-carboxamide
CID 42639172
(2R,3R)-5-amino-2-benzoyl-3-phenyl-2,3-dihydrothiophene-4-carbonitrile
CID 683707
N-[(2S,3S)-5-amino-4-cyano-3-(4-fluorophenyl)-2,3-dihydrothiophene-2-carbonyl]morpholine-4-carboxamide
CID 139091116
2-acetyl-5-amino-3-(3,4-dichlorophenyl)-2,3-dihydrothiophene-4-carbonitrile
CID 3528189
6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide
CID 3992824
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
5-amino-2-benzoyl-3-pyridin-3-yl-2,3-dihydrothiophene-4-carbonitrile
CID 5133685
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
1-anilino-3-(4-chlorophenyl)urea
CID 4167003
4-[(4-chlorophenyl)carbamoylamino]benzamide
CID 730344

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide (CID 75046515) is 5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide is N#CC1=C(N)SC(C(=O)NC(=O)Nc2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
The InChIKey is DCDVAXJIAHEMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c20-12-8-6-11(7-9-12)15-14(10-21)17(22)27-16(15)18(25)24-19(26)23-13-4-2-1-3-5-13/h1-9,15-16H,22H2,(H2,23,24,25,26).
What are the key properties of 5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide?
5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide has a molecular weight of 398.88 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-4-cyano-N-(phenylcarbamoyl)-2,3-dihydrothiophene-2-carboxamide is sourced from PubChem (CID 75046515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).