2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid

C15H10N2O2S — CID 112758093

IUPAC2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid
SMILESN#CC(=Cc1cccn(-c2ccccc2)c1=S)C(=O)O
InChIInChI=1S/C15H10N2O2S/c16-10-12(15(18)19)9-11-5-4-8-17(14(11)20)13-6-2-1-3-7-13/h1-9H,(H,18,19)
InChIKeyNVIPEIKHVYIIMA-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.20
Rot. Bonds3

About 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid

2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid (PubChem CID 112758093) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid
PubChem CID112758093
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid
SMILESN#CC(=Cc1cccn(-c2ccccc2)c1=S)C(=O)O
InChIInChI=1S/C15H10N2O2S/c16-10-12(15(18)19)9-11-5-4-8-17(14(11)20)13-6-2-1-3-7-13/h1-9H,(H,18,19)
InChIKeyNVIPEIKHVYIIMA-UHFFFAOYSA-N
XLogP3.20
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(2-cyanophenyl)prop-2-enoic acid
CID 21409811
2-cyano-3-(2-cyclopropylphenyl)prop-2-enoic acid
CID 79885899
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
(E)-2-cyano-3-[1-(4-methoxyphenyl)indol-3-yl]prop-2-enoic acid
CID 137374797
1-phenyl-3-[(phenylhydrazinylidene)methyl]pyridine-2-thione
CID 4058635
(Z)-N-(4-bromophenyl)-2-cyano-3-(1-phenylpyrrol-2-yl)prop-2-enamide
CID 94842548
2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
(Z)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
(E)-3-[1-(3-acetylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 92534719
(2Z)-2-cyano-5,5-diphenylpenta-2,4-dienoic acid
CID 21107835
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid (CID 112758093) is 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid is N#CC(=Cc1cccn(-c2ccccc2)c1=S)C(=O)O.
What is the InChIKey of 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid?
The InChIKey is NVIPEIKHVYIIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c16-10-12(15(18)19)9-11-5-4-8-17(14(11)20)13-6-2-1-3-7-13/h1-9H,(H,18,19).
What are the key properties of 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid?
2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid has a molecular weight of 282.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(1-phenyl-2-sulfanylidene-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 112758093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).