methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

C25H24ClNO3S — CID 19211787

About methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate

methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 19211787) has the molecular formula C25H24ClNO3S and a molecular weight of 453.99 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
• PubChem CID: 19211787
• Molecular Formula: C25H24ClNO3S
• Molecular Weight: 453.99 g/mol
• Exact Mass: 453.12
• IUPAC Name: methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc(C)c1-c1cccc(Cl)c1
• InChI: InChI=1S/C25H24ClNO3S/c1-15(2)18-11-8-17(9-12-18)10-13-21(28)27-24-23(25(29)30-4)22(16(3)31-24)19-6-5-7-20(26)14-19/h5-15H,1-4H3,(H,27,28)/b13-10+
• InChIKey: MPEGOHGIPVGESG-JLHYYAGUSA-N
• XLogP: 6.94
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.99
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate (CID 19211787) is methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc(C)c1-c1cccc(Cl)c1.

What is the InChIKey of methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?

The InChIKey is MPEGOHGIPVGESG-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H24ClNO3S/c1-15(2)18-11-8-17(9-12-18)10-13-21(28)27-24-23(25(29)30-4)22(16(3)31-24)19-6-5-7-20(26)14-19/h5-15H,1-4H3,(H,27,28)/b13-10+.

What are the key properties of methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate?

methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 453.99 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19211787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).