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

C32H30N4O6S2 — CID 18910701

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

methyl 6-benzyl-2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18910701) has the molecular formula C32H30N4O6S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is methyl 6-benzyl-2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18910701
• Molecular Formula: C32H30N4O6S2
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.16
• IUPAC Name: methyl 6-benzyl-2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C32H30N4O6S2/c1-20(43-25-10-6-9-23(17-25)33-30(38)22-11-13-24(14-12-22)36(40)41)29(37)34-31-28(32(39)42-2)26-15-16-35(19-27(26)44-31)18-21-7-4-3-5-8-21/h3-14,17,20H,15-16,18-19H2,1-2H3,(H,33,38)(H,34,37)
• InChIKey: JHOIISAUCVOKIO-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 6-benzyl-2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18910701) is methyl 6-benzyl-2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-benzyl-2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is JHOIISAUCVOKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O6S2/c1-20(43-25-10-6-9-23(17-25)33-30(38)22-11-13-24(14-12-22)36(40)41)29(37)34-31-28(32(39)42-2)26-15-16-35(19-27(26)44-31)18-21-7-4-3-5-8-21/h3-14,17,20H,15-16,18-19H2,1-2H3,(H,33,38)(H,34,37).

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

methyl 6-benzyl-2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 630.75 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18910701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).