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

C24H20ClFN2O4S — CID 84563985

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

ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 84563985) has the molecular formula C24H20ClFN2O4S and a molecular weight of 486.95 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 84563985
• Molecular Formula: C24H20ClFN2O4S
• Molecular Weight: 486.95 g/mol
• Exact Mass: 486.08
• IUPAC Name: ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)/C=C/c2cccc(F)c2)sc(C(=O)Nc2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C24H20ClFN2O4S/c1-3-32-24(31)20-14(2)21(22(30)27-18-10-8-16(25)9-11-18)33-23(20)28-19(29)12-7-15-5-4-6-17(26)13-15/h4-13H,3H2,1-2H3,(H,27,30)(H,28,29)/b12-7+
• InChIKey: XTBLZVAGISBUPI-KPKJPENVSA-N
• XLogP: 5.93
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.95
LogP ≤ 5	5.93
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-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate (CID 84563985) is ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate.

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

The canonical SMILES for ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2cccc(F)c2)sc(C(=O)Nc2ccc(Cl)cc2)c1C.

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

The InChIKey is XTBLZVAGISBUPI-KPKJPENVSA-N. The full InChI is InChI=1S/C24H20ClFN2O4S/c1-3-32-24(31)20-14(2)21(22(30)27-18-10-8-16(25)9-11-18)33-23(20)28-19(29)12-7-15-5-4-6-17(26)13-15/h4-13H,3H2,1-2H3,(H,27,30)(H,28,29)/b12-7+.

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

ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 486.95 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(4-chlorophenyl)carbamoyl]-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 84563985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).