2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide

C15H12N2OS — CID 958696

IUPAC2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2cccs2)c1
InChIInChI=1S/C15H12N2OS/c1-11-4-2-5-13(8-11)17-15(18)12(10-16)9-14-6-3-7-19-14/h2-9H,1H3,(H,17,18)
InChIKeyGKGARUNVXGAHJA-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.60
Rot. Bonds3

About 2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide

2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 958696) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID958696
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2cccs2)c1
InChIInChI=1S/C15H12N2OS/c1-11-4-2-5-13(8-11)17-15(18)12(10-16)9-14-6-3-7-19-14/h2-9H,1H3,(H,17,18)
InChIKeyGKGARUNVXGAHJA-UHFFFAOYSA-N
XLogP3.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(3,5-dichlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 7912255
(Z)-2-cyano-N-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124624476
2-cyano-N-(3-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 5173059
2-cyano-N-(4-methyl-2-nitrophenyl)-3-thiophen-2-ylprop-2-enamide
CID 4983870
(E)-2-cyano-N-(4-ethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 19171872
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 8862623
(E)-2-cyano-N-(1,3-thiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 2362469
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
(E)-2-cyano-N-(3-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 40612303
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875708
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355073
2-cyano-N-naphthalen-1-yl-3-thiophen-2-ylprop-2-enamide
CID 958150

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of 2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide (CID 958696) is 2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for 2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide is Cc1cccc(NC(=O)C(C#N)=Cc2cccs2)c1.
What is the InChIKey of 2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is GKGARUNVXGAHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c1-11-4-2-5-13(8-11)17-15(18)12(10-16)9-14-6-3-7-19-14/h2-9H,1H3,(H,17,18).
What are the key properties of 2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide?
2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 268.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(3-methylphenyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 958696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).