ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C29H33NO6S — CID 19203039

About ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 19203039) has the molecular formula C29H33NO6S and a molecular weight of 523.65 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• PubChem CID: 19203039
• Molecular Formula: C29H33NO6S
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.20
• IUPAC Name: ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)/C=C/c1ccc(OCCC(C)C)c(OC)c1
• InChI: InChI=1S/C29H33NO6S/c1-6-35-29(32)27-23(21-9-11-22(33-4)12-10-21)18-37-28(27)30-26(31)14-8-20-7-13-24(25(17-20)34-5)36-16-15-19(2)3/h7-14,17-19H,6,15-16H2,1-5H3,(H,30,31)/b14-8+
• InChIKey: ABVPGADECRHTSC-RIYZIHGNSA-N
• XLogP: 6.69
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 19203039) is ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)/C=C/c1ccc(OCCC(C)C)c(OC)c1.

What is the InChIKey of ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

The InChIKey is ABVPGADECRHTSC-RIYZIHGNSA-N. The full InChI is InChI=1S/C29H33NO6S/c1-6-35-29(32)27-23(21-9-11-22(33-4)12-10-21)18-37-28(27)30-26(31)14-8-20-7-13-24(25(17-20)34-5)36-16-15-19(2)3/h7-14,17-19H,6,15-16H2,1-5H3,(H,30,31)/b14-8+.

What are the key properties of ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 523.65 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19203039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).