4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide

C17H17FN2O2S — CID 896311

IUPAC4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide
SMILESCCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(N)=O
InChIInChI=1S/C17H17FN2O2S/c1-3-13-10(2)23-17(15(13)16(19)22)20-14(21)9-6-11-4-7-12(18)8-5-11/h4-9H,3H2,1-2H3,(H2,19,22)(H,20,21)/b9-6+
InChIKeyKZHZXTVEBBXKMC-RMKNXTFCSA-N
MW332.40 g/mol
LogP3.51
Rot. Bonds5

About 4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide

4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide (PubChem CID 896311) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide
PubChem CID896311
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide
SMILESCCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(N)=O
InChIInChI=1S/C17H17FN2O2S/c1-3-13-10(2)23-17(15(13)16(19)22)20-14(21)9-6-11-4-7-12(18)8-5-11/h4-9H,3H2,1-2H3,(H2,19,22)(H,20,21)/b9-6+
InChIKeyKZHZXTVEBBXKMC-RMKNXTFCSA-N
XLogP3.51
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide?
The IUPAC name of 4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide (CID 896311) is 4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide.
What is the SMILES notation for 4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide?
The canonical SMILES for 4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide is CCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(N)=O.
What is the InChIKey of 4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide?
The InChIKey is KZHZXTVEBBXKMC-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-3-13-10(2)23-17(15(13)16(19)22)20-14(21)9-6-11-4-7-12(18)8-5-11/h4-9H,3H2,1-2H3,(H2,19,22)(H,20,21)/b9-6+.
What are the key properties of 4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide?
4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 896311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).