ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C30H30ClN3O5S2 — CID 121041585

About ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 121041585) has the molecular formula C30H30ClN3O5S2 and a molecular weight of 612.17 g/mol. Its IUPAC name is ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 121041585
• Molecular Formula: C30H30ClN3O5S2
• Molecular Weight: 612.17 g/mol
• Exact Mass: 611.13
• IUPAC Name: ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C30H29N3O5S2.ClH/c1-2-38-30(35)27-25-16-17-33(19-21-10-5-3-6-11-21)20-26(25)39-29(27)31-28(34)22-12-9-13-23(18-22)32-40(36,37)24-14-7-4-8-15-24;/h3-15,18,32H,2,16-17,19-20H2,1H3,(H,31,34);1H
• InChIKey: LSMIKFFLTXRQNP-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.17
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The IUPAC name of ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 121041585) is ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The canonical SMILES for ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2c1CCN(Cc1ccccc1)C2.Cl.

What is the InChIKey of ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The InChIKey is LSMIKFFLTXRQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S2.ClH/c1-2-38-30(35)27-25-16-17-33(19-21-10-5-3-6-11-21)20-26(25)39-29(27)31-28(34)22-12-9-13-23(18-22)32-40(36,37)24-14-7-4-8-15-24;/h3-15,18,32H,2,16-17,19-20H2,1H3,(H,31,34);1H.

What are the key properties of ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 612.17 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-(benzenesulfonamido)benzoyl]amino]-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 121041585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).