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

C28H38N4O9S2 — CID 4055766

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

ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 4055766) has the molecular formula C28H38N4O9S2 and a molecular weight of 638.77 g/mol. Its IUPAC name is ethyl 2-[[4-[bis(2-methoxyethyl)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(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 4055766
• Molecular Formula: C28H38N4O9S2
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.21
• IUPAC Name: ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)c2C(=O)N2CCOCC2)C1
• InChI: InChI=1S/C28H38N4O9S2/c1-4-41-28(35)31-10-9-22-23(19-31)42-26(24(22)27(34)30-11-17-40-18-12-30)29-25(33)20-5-7-21(8-6-20)43(36,37)32(13-15-38-2)14-16-39-3/h5-8H,4,9-19H2,1-3H3,(H,29,33)
• InChIKey: GIYAPTUSESXCMH-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 144.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[bis(2-methoxyethyl)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(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 4055766) is ethyl 2-[[4-[bis(2-methoxyethyl)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(2-methoxyethyl)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(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)c2C(=O)N2CCOCC2)C1.

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

The InChIKey is GIYAPTUSESXCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O9S2/c1-4-41-28(35)31-10-9-22-23(19-31)42-26(24(22)27(34)30-11-17-40-18-12-30)29-25(33)20-5-7-21(8-6-20)43(36,37)32(13-15-38-2)14-16-39-3/h5-8H,4,9-19H2,1-3H3,(H,29,33).

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

ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 638.77 g/mol, XLogP of 2.27, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[bis(2-methoxyethyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 4055766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).