ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C26H26FN3O6S — CID 991368

About ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 991368) has the molecular formula C26H26FN3O6S and a molecular weight of 527.57 g/mol. Its IUPAC name is ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 991368
• Molecular Formula: C26H26FN3O6S
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.15
• IUPAC Name: ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(F)c3)c2C(=O)Nc2cc(OC)ccc2OC)C1
• InChI: InChI=1S/C26H26FN3O6S/c1-4-36-26(33)30-11-10-18-21(14-30)37-25(29-23(31)15-6-5-7-16(27)12-15)22(18)24(32)28-19-13-17(34-2)8-9-20(19)35-3/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: ZADDDLDGRAIKNJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 991368) is ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(F)c3)c2C(=O)Nc2cc(OC)ccc2OC)C1.

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

The InChIKey is ZADDDLDGRAIKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O6S/c1-4-36-26(33)30-11-10-18-21(14-30)37-25(29-23(31)15-6-5-7-16(27)12-15)22(18)24(32)28-19-13-17(34-2)8-9-20(19)35-3/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,28,32)(H,29,31).

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

ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(3-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 991368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).