methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C27H25N3O3S — CID 4076091

About methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4076091) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4076091
• Molecular Formula: C27H25N3O3S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccc3ccc(C)nc3c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C27H25N3O3S/c1-17-8-9-19-10-11-20(14-22(19)28-17)25(31)29-26-24(27(32)33-2)21-12-13-30(16-23(21)34-26)15-18-6-4-3-5-7-18/h3-11,14H,12-13,15-16H2,1-2H3,(H,29,31)
• InChIKey: QRIVXUXVHADRCF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4076091) is methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc3ccc(C)nc3c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is QRIVXUXVHADRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-17-8-9-19-10-11-20(14-22(19)28-17)25(31)29-26-24(27(32)33-2)21-12-13-30(16-23(21)34-26)15-18-6-4-3-5-7-18/h3-11,14H,12-13,15-16H2,1-2H3,(H,29,31).

What are the key properties of methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[(2-methylquinoline-7-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4076091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).