methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate

C29H32ClNO5S — CID 19212100

About methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate

methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 19212100) has the molecular formula C29H32ClNO5S and a molecular weight of 542.10 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
• PubChem CID: 19212100
• Molecular Formula: C29H32ClNO5S
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.17
• IUPAC Name: methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
• SMILES: CCCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3cccc(Cl)c3)c2C(=O)OC)cc1OC
• InChI: InChI=1S/C29H32ClNO5S/c1-5-6-7-8-16-36-23-14-12-20(17-24(23)34-3)13-15-25(32)31-28-27(29(33)35-4)26(19(2)37-28)21-10-9-11-22(30)18-21/h9-15,17-18H,5-8,16H2,1-4H3,(H,31,32)/b15-13+
• InChIKey: HJZUJMIDOQKHFT-FYWRMAATSA-N
• XLogP: 7.78
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?

The IUPAC name of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (CID 19212100) is methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?

The canonical SMILES for methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is CCCCCCOc1ccc(/C=C/C(=O)Nc2sc(C)c(-c3cccc(Cl)c3)c2C(=O)OC)cc1OC.

What is the InChIKey of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?

The InChIKey is HJZUJMIDOQKHFT-FYWRMAATSA-N. The full InChI is InChI=1S/C29H32ClNO5S/c1-5-6-7-8-16-36-23-14-12-20(17-24(23)34-3)13-15-25(32)31-28-27(29(33)35-4)26(19(2)37-28)21-10-9-11-22(30)18-21/h9-15,17-18H,5-8,16H2,1-4H3,(H,31,32)/b15-13+.

What are the key properties of methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?

methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 542.10 g/mol, XLogP of 7.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3-chlorophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19212100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).