3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid

C17H10N4O3S — CID 53270987

IUPAC3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid
SMILESN#Cc1c(-c2ccccc2)csc1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C17H10N4O3S/c18-8-11-12(10-4-2-1-3-5-10)9-25-16(11)21-15(22)13-14(17(23)24)20-7-6-19-13/h1-7,9H,(H,21,22)(H,23,24)
InChIKeyVAWPSHXYSMCQGT-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.03
Rot. Bonds4

About 3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid

3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 53270987) has the molecular formula C17H10N4O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is 3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID53270987
Molecular FormulaC17H10N4O3S
Molecular Weight350.36 g/mol
Exact Mass350.05
IUPAC Name3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid
SMILESN#Cc1c(-c2ccccc2)csc1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C17H10N4O3S/c18-8-11-12(10-4-2-1-3-5-10)9-25-16(11)21-15(22)13-14(17(23)24)20-7-6-19-13/h1-7,9H,(H,21,22)(H,23,24)
InChIKeyVAWPSHXYSMCQGT-UHFFFAOYSA-N
XLogP3.03
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyano-N-(3-cyano-4-phenylthiophen-2-yl)acetamide
CID 46731752
2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897581
4-chloro-N-[3-cyano-4-(4-fluorophenyl)thiophen-2-yl]benzamide
CID 17285013
2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897680
2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897614
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
2-(2-nitroanilino)-4-phenylthiophene-3-carbonitrile
CID 126539633
N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317525
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18911138
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911369
2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide
CID 23094859
4-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18898241

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid (CID 53270987) is 3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid is N#Cc1c(-c2ccccc2)csc1NC(=O)c1nccnc1C(=O)O.
What is the InChIKey of 3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is VAWPSHXYSMCQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O3S/c18-8-11-12(10-4-2-1-3-5-10)9-25-16(11)21-15(22)13-14(17(23)24)20-7-6-19-13/h1-7,9H,(H,21,22)(H,23,24).
What are the key properties of 3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid?
3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 350.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-phenylthiophen-2-yl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 53270987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).