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

C26H36N3O5S2+ — CID 3674547

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

ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 3674547) has the molecular formula C26H36N3O5S2+ and a molecular weight of 534.72 g/mol. Its IUPAC name is ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• PubChem CID: 3674547
• Molecular Formula: C26H36N3O5S2+
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.21
• IUPAC Name: ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CC[NH+](CC)C2
• InChI: InChI=1S/C26H35N3O5S2/c1-4-29-16-15-21-22(17-29)35-25(23(21)26(31)34-5-2)27-24(30)18-11-13-20(14-12-18)36(32,33)28(3)19-9-7-6-8-10-19/h11-14,19H,4-10,15-17H2,1-3H3,(H,27,30)/p+1
• InChIKey: YRXOJJLXQINMOJ-UHFFFAOYSA-O
• XLogP: 3.09
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 3674547) is ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CC[NH+](CC)C2.

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

The InChIKey is YRXOJJLXQINMOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35N3O5S2/c1-4-29-16-15-21-22(17-29)35-25(23(21)26(31)34-5-2)27-24(30)18-11-13-20(14-12-18)36(32,33)28(3)19-9-7-6-8-10-19/h11-14,19H,4-10,15-17H2,1-3H3,(H,27,30)/p+1.

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

ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 534.72 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-6-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 3674547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).