6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C27H30N6O4S2 — CID 3687608

About 6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 3687608) has the molecular formula C27H30N6O4S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 3687608
• Molecular Formula: C27H30N6O4S2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.18
• IUPAC Name: 6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: [H]/N=C/CN(C/C=N/[H])S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C27H30N6O4S2/c1-30-26(35)24-22-11-14-32(17-19-5-3-2-4-6-19)18-23(22)38-27(24)31-25(34)20-7-9-21(10-8-20)39(36,37)33(15-12-28)16-13-29/h2-10,12-13,28-29H,11,14-18H2,1H3,(H,30,35)(H,31,34)/b28-12+,29-13+
• InChIKey: XZWAFQXQAUIGEZ-UUYAOZHUSA-N
• XLogP: 3.21
• TPSA: 146.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 3687608) is 6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is [H]/N=C/CN(C/C=N/[H])S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCN(Cc2ccccc2)C3)cc1.

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

The InChIKey is XZWAFQXQAUIGEZ-UUYAOZHUSA-N. The full InChI is InChI=1S/C27H30N6O4S2/c1-30-26(35)24-22-11-14-32(17-19-5-3-2-4-6-19)18-23(22)38-27(24)31-25(34)20-7-9-21(10-8-20)39(36,37)33(15-12-28)16-13-29/h2-10,12-13,28-29H,11,14-18H2,1H3,(H,30,35)(H,31,34)/b28-12+,29-13+.

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

6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 3.21, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 3687608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).