5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid

C12H7ClN2O2S — CID 54763675

IUPAC5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
SMILESN#Cc1c(N)sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H7ClN2O2S/c13-7-3-1-6(2-4-7)9-8(5-14)11(15)18-10(9)12(16)17/h1-4H,15H2,(H,16,17)
InChIKeyIZCXWUOFPZFKID-UHFFFAOYSA-N
MW278.72 g/mol
LogP3.22
Rot. Bonds2

About 5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid

5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid (PubChem CID 54763675) has the molecular formula C12H7ClN2O2S and a molecular weight of 278.72 g/mol. Its IUPAC name is 5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
PubChem CID54763675
Molecular FormulaC12H7ClN2O2S
Molecular Weight278.72 g/mol
Exact Mass277.99
IUPAC Name5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid
SMILESN#Cc1c(N)sc(C(=O)O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C12H7ClN2O2S/c13-7-3-1-6(2-4-7)9-8(5-14)11(15)18-10(9)12(16)17/h1-4H,15H2,(H,16,17)
InChIKeyIZCXWUOFPZFKID-UHFFFAOYSA-N
XLogP3.22
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-(4-chlorophenyl)-N-[(4-chlorophenyl)carbamoyl]-4-cyanothiophene-2-carboxamide
CID 44543198
3-(4-chlorophenyl)-4-cyano-5-morpholin-4-ylsulfanylthiophene-2-carboxylic acid
CID 118137970
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
4-cyano-3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
CID 626225
N-[4-(4-chlorophenyl)-3,5-dicyanothiophen-2-yl]acetamide
CID 54771397
2,5-diamino-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 70988037
3-[4-(4-chlorophenyl)phenyl]-4-cyano-1,5-dimethylpyrrole-2-carboxylic acid
CID 143040639
ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892
5-[(2S)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032896
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
CID 672397
3,6-diamino-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016
4-cyano-3-[4-(2-cyanophenyl)phenyl]-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 68525752

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid?
The IUPAC name of 5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid (CID 54763675) is 5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid.
What is the SMILES notation for 5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid?
The canonical SMILES for 5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid is N#Cc1c(N)sc(C(=O)O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid?
The InChIKey is IZCXWUOFPZFKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2S/c13-7-3-1-6(2-4-7)9-8(5-14)11(15)18-10(9)12(16)17/h1-4H,15H2,(H,16,17).
What are the key properties of 5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid?
5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid has a molecular weight of 278.72 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylic acid is sourced from PubChem (CID 54763675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).