methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C24H34N3O5S2+ — CID 5050663

About methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 5050663) has the molecular formula C24H34N3O5S2+ and a molecular weight of 508.69 g/mol. Its IUPAC name is methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• PubChem CID: 5050663
• Molecular Formula: C24H34N3O5S2+
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.19
• IUPAC Name: methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• SMILES: CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[NH+](CC)C3)cc1
• InChI: InChI=1S/C24H33N3O5S2/c1-5-8-14-27(7-3)34(30,31)18-11-9-17(10-12-18)22(28)25-23-21(24(29)32-4)19-13-15-26(6-2)16-20(19)33-23/h9-12H,5-8,13-16H2,1-4H3,(H,25,28)/p+1
• InChIKey: XXXWXRZXQMYIAV-UHFFFAOYSA-O
• XLogP: 2.56
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The IUPAC name of methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 5050663) is methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

What is the SMILES notation for methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The canonical SMILES for methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[NH+](CC)C3)cc1.

What is the InChIKey of methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

The InChIKey is XXXWXRZXQMYIAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H33N3O5S2/c1-5-8-14-27(7-3)34(30,31)18-11-9-17(10-12-18)22(28)25-23-21(24(29)32-4)19-13-15-26(6-2)16-20(19)33-23/h9-12H,5-8,13-16H2,1-4H3,(H,25,28)/p+1.

What are the key properties of methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate?

methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 508.69 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 5050663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).