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

C32H32N4O3S3 — CID 19317583

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

methyl 6-benzyl-2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 19317583) has the molecular formula C32H32N4O3S3 and a molecular weight of 616.83 g/mol. Its IUPAC name is methyl 6-benzyl-2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 19317583
• Molecular Formula: C32H32N4O3S3
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.16
• IUPAC Name: methyl 6-benzyl-2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C32H32N4O3S3/c1-21-11-13-23(14-12-21)33-32(40)34-24-9-6-10-25(17-24)41-20-28(37)35-30-29(31(38)39-2)26-15-16-36(19-27(26)42-30)18-22-7-4-3-5-8-22/h3-14,17H,15-16,18-20H2,1-2H3,(H,35,37)(H2,33,34,40)
• InChIKey: OKWCUMIUQVXLLK-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 6-benzyl-2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 19317583) is methyl 6-benzyl-2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-benzyl-2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)CSc2cccc(NC(=S)Nc3ccc(C)cc3)c2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is OKWCUMIUQVXLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S3/c1-21-11-13-23(14-12-21)33-32(40)34-24-9-6-10-25(17-24)41-20-28(37)35-30-29(31(38)39-2)26-15-16-36(19-27(26)42-30)18-22-7-4-3-5-8-22/h3-14,17H,15-16,18-20H2,1-2H3,(H,35,37)(H2,33,34,40).

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

methyl 6-benzyl-2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 616.83 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 19317583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).