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

C23H29N7O5S2 — CID 5065888

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

2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-ethyl-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 5065888) has the molecular formula C23H29N7O5S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-ethyl-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-ethyl-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 5065888
• Molecular Formula: C23H29N7O5S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.17
• IUPAC Name: 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-ethyl-N-(methylcarbamoyl)-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(=O)NC)CCN(CC)C3)cc1
• InChI: InChI=1S/C23H29N7O5S2/c1-3-29-11-8-17-18(14-29)36-22(19(17)21(32)28-23(33)26-2)27-20(31)15-4-6-16(7-5-15)37(34,35)30(12-9-24)13-10-25/h4-7,9-10,24-25H,3,8,11-14H2,1-2H3,(H,27,31)(H2,26,28,32,33)/b24-9+,25-10+
• InChIKey: GOOZEGRZXDOEOS-HGELYGIESA-N
• XLogP: 1.74
• TPSA: 175.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	1.74
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]-6-ethyl-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-ethyl-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 5065888) is 2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-ethyl-N-(methylcarbamoyl)-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]-6-ethyl-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

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

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

The InChIKey is GOOZEGRZXDOEOS-HGELYGIESA-N. The full InChI is InChI=1S/C23H29N7O5S2/c1-3-29-11-8-17-18(14-29)36-22(19(17)21(32)28-23(33)26-2)27-20(31)15-4-6-16(7-5-15)37(34,35)30(12-9-24)13-10-25/h4-7,9-10,24-25H,3,8,11-14H2,1-2H3,(H,27,31)(H2,26,28,32,33)/b24-9+,25-10+.

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

2-[[4-[bis(2-iminoethyl)sulfamoyl]benzoyl]amino]-6-ethyl-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 1.74, 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]-6-ethyl-N-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 5065888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).