ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C29H35N3O7S — CID 4062676

About ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4062676) has the molecular formula C29H35N3O7S and a molecular weight of 569.68 g/mol. Its IUPAC name is ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 4062676
• Molecular Formula: C29H35N3O7S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.22
• IUPAC Name: ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NCc3cc(OC)c(OC)cc3OC)c2C(=O)Nc2ccc(OCC)cc2)C1
• InChI: InChI=1S/C29H35N3O7S/c1-6-38-20-10-8-19(9-11-20)31-27(33)26-21-12-13-32(29(34)39-7-2)17-25(21)40-28(26)30-16-18-14-23(36-4)24(37-5)15-22(18)35-3/h8-11,14-15,30H,6-7,12-13,16-17H2,1-5H3,(H,31,33)
• InChIKey: BAMRJQHWMYAYMM-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 107.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_H(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4062676) is ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NCc3cc(OC)c(OC)cc3OC)c2C(=O)Nc2ccc(OCC)cc2)C1.

What is the InChIKey of ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is BAMRJQHWMYAYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7S/c1-6-38-20-10-8-19(9-11-20)31-27(33)26-21-12-13-32(29(34)39-7-2)17-25(21)40-28(26)30-16-18-14-23(36-4)24(37-5)15-22(18)35-3/h8-11,14-15,30H,6-7,12-13,16-17H2,1-5H3,(H,31,33).

What are the key properties of ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 569.68 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4-ethoxyphenyl)carbamoyl]-2-[(2,4,5-trimethoxyphenyl)methylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4062676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).