ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate

C29H32N2O7S — CID 19184832

About ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate (PubChem CID 19184832) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
• PubChem CID: 19184832
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
• SMILES: CCCCCCOc1ccc(/C=C/C(=O)Nc2scc(-c3cccc([N+](=O)[O-])c3)c2C(=O)OCC)cc1OC
• InChI: InChI=1S/C29H32N2O7S/c1-4-6-7-8-16-38-24-14-12-20(17-25(24)36-3)13-15-26(32)30-28-27(29(33)37-5-2)23(19-39-28)21-10-9-11-22(18-21)31(34)35/h9-15,17-19H,4-8,16H2,1-3H3,(H,30,32)/b15-13+
• InChIKey: DASCONYGZTZMDE-FYWRMAATSA-N
• XLogP: 7.12
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate (CID 19184832) is ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate is CCCCCCOc1ccc(/C=C/C(=O)Nc2scc(-c3cccc([N+](=O)[O-])c3)c2C(=O)OCC)cc1OC.

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

The InChIKey is DASCONYGZTZMDE-FYWRMAATSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-4-6-7-8-16-38-24-14-12-20(17-25(24)36-3)13-15-26(32)30-28-27(29(33)37-5-2)23(19-39-28)21-10-9-11-22(18-21)31(34)35/h9-15,17-19H,4-8,16H2,1-3H3,(H,30,32)/b15-13+.

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

ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 7.12, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19184832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).