ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C29H30N2O5S — CID 3823572

About ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 3823572) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• PubChem CID: 3823572
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• SMILES: CCCCCOc1ccc(C=C(C#N)C(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OCC)cc1
• InChI: InChI=1S/C29H30N2O5S/c1-4-6-7-16-36-24-12-8-20(9-13-24)17-22(18-30)27(32)31-28-26(29(33)35-5-2)25(19-37-28)21-10-14-23(34-3)15-11-21/h8-15,17,19H,4-7,16H2,1-3H3,(H,31,32)
• InChIKey: HDGJPLJAYZGFHQ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 97.65 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	518.64
LogP ≤ 5	6.72
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 3823572) is ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCCCCOc1ccc(C=C(C#N)C(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OCC)cc1.

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

The InChIKey is HDGJPLJAYZGFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-4-6-7-16-36-24-12-8-20(9-13-24)17-22(18-30)27(32)31-28-26(29(33)35-5-2)25(19-37-28)21-10-14-23(34-3)15-11-21/h8-15,17,19H,4-7,16H2,1-3H3,(H,31,32).

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

ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3823572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).