ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate

C26H25FN2O4S — CID 28694113

About ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 28694113) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 28694113
• Molecular Formula: C26H25FN2O4S
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.15
• IUPAC Name: ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C=C/c2ccc(F)cc2)sc(C(=O)Nc2ccc(C)cc2C)c1C
• InChI: InChI=1S/C26H25FN2O4S/c1-5-33-26(32)22-17(4)23(24(31)28-20-12-6-15(2)14-16(20)3)34-25(22)29-21(30)13-9-18-7-10-19(27)11-8-18/h6-14H,5H2,1-4H3,(H,28,31)(H,29,30)/b13-9+
• InChIKey: HIHWTFFSSCHMBL-UKTHLTGXSA-N
• XLogP: 5.89
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (CID 28694113) is ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(F)cc2)sc(C(=O)Nc2ccc(C)cc2C)c1C.

What is the InChIKey of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is HIHWTFFSSCHMBL-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-5-33-26(32)22-17(4)23(24(31)28-20-12-6-15(2)14-16(20)3)34-25(22)29-21(30)13-9-18-7-10-19(27)11-8-18/h6-14H,5H2,1-4H3,(H,28,31)(H,29,30)/b13-9+.

What are the key properties of ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?

ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 28694113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).