methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C33H35N3O5S2 — CID 43947117

About methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 43947117) has the molecular formula C33H35N3O5S2 and a molecular weight of 617.79 g/mol. Its IUPAC name is methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 43947117
• Molecular Formula: C33H35N3O5S2
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.20
• IUPAC Name: methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C33H35N3O5S2/c1-23(2)36(21-25-12-8-5-9-13-25)43(39,40)27-16-14-26(15-17-27)31(37)34-32-30(33(38)41-3)28-18-19-35(22-29(28)42-32)20-24-10-6-4-7-11-24/h4-17,23H,18-22H2,1-3H3,(H,34,37)
• InChIKey: QTYPKSVHEBXDHM-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 43947117) is methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is QTYPKSVHEBXDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5S2/c1-23(2)36(21-25-12-8-5-9-13-25)43(39,40)27-16-14-26(15-17-27)31(37)34-32-30(33(38)41-3)28-18-19-35(22-29(28)42-32)20-24-10-6-4-7-11-24/h4-17,23H,18-22H2,1-3H3,(H,34,37).

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

methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 617.79 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 43947117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).