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

C22H27N7O5S2 — CID 4102334

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

2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 4102334) has the molecular formula C22H27N7O5S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 4102334
• Molecular Formula: C22H27N7O5S2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.15
• IUPAC Name: 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-6-ethyl-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(N)=O)CCN(CC)C3)cc1
• InChI: InChI=1S/C22H27N7O5S2/c1-2-28-10-7-16-17(13-28)35-21(18(16)20(31)27-22(25)32)26-19(30)14-3-5-15(6-4-14)36(33,34)29(11-8-23)12-9-24/h3-6,8-9,23-24H,2,7,10-13H2,1H3,(H,26,30)(H3,25,27,31,32)/b23-8+,24-9+
• InChIKey: AUMKXCOEEOYJKP-NBBXXHIDSA-N
• XLogP: 1.48
• TPSA: 189.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 4102334) is 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-6-ethyl-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(N)=O)CCN(CC)C3)cc1.

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

The InChIKey is AUMKXCOEEOYJKP-NBBXXHIDSA-N. The full InChI is InChI=1S/C22H27N7O5S2/c1-2-28-10-7-16-17(13-28)35-21(18(16)20(31)27-22(25)32)26-19(30)14-3-5-15(6-4-14)36(33,34)29(11-8-23)12-9-24/h3-6,8-9,23-24H,2,7,10-13H2,1H3,(H,26,30)(H3,25,27,31,32)/b23-8+,24-9+.

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

2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 533.64 g/mol, XLogP of 1.48, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-N-carbamoyl-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 4102334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).