ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

C26H38N3O5S2+ — CID 40855480

About ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate

ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (PubChem CID 40855480) has the molecular formula C26H38N3O5S2+ and a molecular weight of 536.74 g/mol. Its IUPAC name is ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• PubChem CID: 40855480
• Molecular Formula: C26H38N3O5S2+
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.22
• IUPAC Name: ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
• SMILES: CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[NH+](C(C)C)C3)cc1
• InChI: InChI=1S/C26H37N3O5S2/c1-6-14-29(15-7-2)36(32,33)20-11-9-19(10-12-20)24(30)27-25-23(26(31)34-8-3)21-13-16-28(18(4)5)17-22(21)35-25/h9-12,18H,6-8,13-17H2,1-5H3,(H,27,30)/p+1
• InChIKey: QOTSASKSJOSFRY-UHFFFAOYSA-O
• XLogP: 3.34
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate (CID 40855480) is ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[NH+](C(C)C)C3)cc1.

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

The InChIKey is QOTSASKSJOSFRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H37N3O5S2/c1-6-14-29(15-7-2)36(32,33)20-11-9-19(10-12-20)24(30)27-25-23(26(31)34-8-3)21-13-16-28(18(4)5)17-22(21)35-25/h9-12,18H,6-8,13-17H2,1-5H3,(H,27,30)/p+1.

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

ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate has a molecular weight of 536.74 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate is sourced from PubChem (CID 40855480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).