ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C28H34N4O7S2 — CID 4225574

About ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4225574) has the molecular formula C28H34N4O7S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 4225574
• Molecular Formula: C28H34N4O7S2
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.19
• IUPAC Name: ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCN(C(=O)OCC)C3)cc1
• InChI: InChI=1S/C28H34N4O7S2/c1-4-12-32(13-5-2)41(36,37)21-9-7-20(8-10-21)25(33)29-26-24(27(34)30-15-17-38-18-16-30)22-11-14-31(19-23(22)40-26)28(35)39-6-3/h4-5,7-10H,1-2,6,11-19H2,3H3,(H,29,33)
• InChIKey: TYPIZWBQJXRKOW-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4225574) is ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCN(C(=O)OCC)C3)cc1.

What is the InChIKey of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is TYPIZWBQJXRKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O7S2/c1-4-12-32(13-5-2)41(36,37)21-9-7-20(8-10-21)25(33)29-26-24(27(34)30-15-17-38-18-16-30)22-11-14-31(19-23(22)40-26)28(35)39-6-3/h4-5,7-10H,1-2,6,11-19H2,3H3,(H,29,33).

What are the key properties of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 602.74 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4225574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).