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

C29H27ClN2O4S — CID 44973474

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

methyl 6-benzyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44973474) has the molecular formula C29H27ClN2O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is methyl 6-benzyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 44973474
• Molecular Formula: C29H27ClN2O4S
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.14
• IUPAC Name: methyl 6-benzyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C29H26N2O4S.ClH/c1-34-29(33)26-24-15-16-31(18-20-9-4-2-5-10-20)19-25(24)36-28(26)30-27(32)21-11-8-14-23(17-21)35-22-12-6-3-7-13-22;/h2-14,17H,15-16,18-19H2,1H3,(H,30,32);1H
• InChIKey: FIMYAAXDBFDXKH-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 6-benzyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44973474) is methyl 6-benzyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

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

The canonical SMILES for methyl 6-benzyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is COC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2.Cl.

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

The InChIKey is FIMYAAXDBFDXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S.ClH/c1-34-29(33)26-24-15-16-31(18-20-9-4-2-5-10-20)19-25(24)36-28(26)30-27(32)21-11-8-14-23(17-21)35-22-12-6-3-7-13-22;/h2-14,17H,15-16,18-19H2,1H3,(H,30,32);1H.

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

methyl 6-benzyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 535.07 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[(3-phenoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44973474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).