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

C27H31ClN2O4S — CID 16806183

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

methyl 6-benzyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 16806183) has the molecular formula C27H31ClN2O4S and a molecular weight of 515.08 g/mol. Its IUPAC name is methyl 6-benzyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 16806183
• Molecular Formula: C27H31ClN2O4S
• Molecular Weight: 515.08 g/mol
• Exact Mass: 514.17
• IUPAC Name: methyl 6-benzyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(Cc2ccccc2)C3)cc1.Cl
• InChI: InChI=1S/C27H30N2O4S.ClH/c1-3-4-16-33-21-12-10-20(11-13-21)25(30)28-26-24(27(31)32-2)22-14-15-29(18-23(22)34-26)17-19-8-6-5-7-9-19;/h5-13H,3-4,14-18H2,1-2H3,(H,28,30);1H
• InChIKey: PKQHYZZWSOXREF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.08
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 6-benzyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 16806183) is methyl 6-benzyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

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

The canonical SMILES for methyl 6-benzyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(Cc2ccccc2)C3)cc1.Cl.

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

The InChIKey is PKQHYZZWSOXREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4S.ClH/c1-3-4-16-33-21-12-10-20(11-13-21)25(30)28-26-24(27(31)32-2)22-14-15-29(18-23(22)34-26)17-19-8-6-5-7-9-19;/h5-13H,3-4,14-18H2,1-2H3,(H,28,30);1H.

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

methyl 6-benzyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 515.08 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[(4-butoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 16806183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).