(E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide

C12H12N2O2S — CID 71670119

IUPAC(E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide
SMILESC/C=C/C(=O)Nc1sc(C(C)=O)c(C)c1C#N
InChIInChI=1S/C12H12N2O2S/c1-4-5-10(16)14-12-9(6-13)7(2)11(17-12)8(3)15/h4-5H,1-3H3,(H,14,16)/b5-4+
InChIKeyBLLKRQSLPDAMEU-SNAWJCMRSA-N
MW248.31 g/mol
LogP2.65
Rot. Bonds3

About (E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide

(E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide (PubChem CID 71670119) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide
PubChem CID71670119
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide
SMILESC/C=C/C(=O)Nc1sc(C(C)=O)c(C)c1C#N
InChIInChI=1S/C12H12N2O2S/c1-4-5-10(16)14-12-9(6-13)7(2)11(17-12)8(3)15/h4-5H,1-3H3,(H,14,16)/b5-4+
InChIKeyBLLKRQSLPDAMEU-SNAWJCMRSA-N
XLogP2.65
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-4-methylbenzamide
CID 126064797
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-methylbut-2-enamide
CID 30659767
N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 126390030
methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1220723
methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1022810
ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 5220671
propan-2-yl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 4285364
propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate
CID 1221546
4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide
CID 6064426
ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 92900725
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
N,N'-bis[3-cyano-5-(diethylcarbamoyl)-4-methylthiophen-2-yl]butanediamide
CID 4609681

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide?
The IUPAC name of (E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide (CID 71670119) is (E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide?
The canonical SMILES for (E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide is C/C=C/C(=O)Nc1sc(C(C)=O)c(C)c1C#N.
What is the InChIKey of (E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide?
The InChIKey is BLLKRQSLPDAMEU-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-4-5-10(16)14-12-9(6-13)7(2)11(17-12)8(3)15/h4-5H,1-3H3,(H,14,16)/b5-4+.
What are the key properties of (E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide?
(E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide has a molecular weight of 248.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-acetyl-3-cyano-4-methylthiophen-2-yl)but-2-enamide is sourced from PubChem (CID 71670119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).