6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C27H34N4O5S2 — CID 43951767

About 6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 43951767) has the molecular formula C27H34N4O5S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 43951767
• Molecular Formula: C27H34N4O5S2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.20
• IUPAC Name: 6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N(CC)CC)CCN(C(C)=O)C3)cc1
• InChI: InChI=1S/C27H34N4O5S2/c1-6-15-31(16-7-2)38(35,36)21-12-10-20(11-13-21)25(33)28-26-24(27(34)29(8-3)9-4)22-14-17-30(19(5)32)18-23(22)37-26/h6-7,10-13H,1-2,8-9,14-18H2,3-5H3,(H,28,33)
• InChIKey: RKZWBZMTFYNMOL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 43951767) is 6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

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

The canonical SMILES for 6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N(CC)CC)CCN(C(C)=O)C3)cc1.

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

The InChIKey is RKZWBZMTFYNMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S2/c1-6-15-31(16-7-2)38(35,36)21-12-10-20(11-13-21)25(33)28-26-24(27(34)29(8-3)9-4)22-14-17-30(19(5)32)18-23(22)37-26/h6-7,10-13H,1-2,8-9,14-18H2,3-5H3,(H,28,33).

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

6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 558.73 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-N,N-diethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 43951767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).