ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate

C31H36N4O6S2 — CID 3612809

About ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate

ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 3612809) has the molecular formula C31H36N4O6S2 and a molecular weight of 624.79 g/mol. Its IUPAC name is ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• PubChem CID: 3612809
• Molecular Formula: C31H36N4O6S2
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.21
• IUPAC Name: ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• SMILES: CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C31H36N4O6S2/c1-3-41-31(38)33-29(37)27-25-16-18-34(19-22-10-5-4-6-11-22)20-26(25)42-30(27)32-28(36)23-12-14-24(15-13-23)43(39,40)35-17-8-7-9-21(35)2/h4-6,10-15,21H,3,7-9,16-20H2,1-2H3,(H,32,36)(H,33,37,38)
• InChIKey: SNAWKUUNQMFVAL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?

The IUPAC name of ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 3612809) is ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

What is the SMILES notation for ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?

The canonical SMILES for ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?

The InChIKey is SNAWKUUNQMFVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S2/c1-3-41-31(38)33-29(37)27-25-16-18-34(19-22-10-5-4-6-11-22)20-26(25)42-30(27)32-28(36)23-12-14-24(15-13-23)43(39,40)35-17-8-7-9-21(35)2/h4-6,10-15,21H,3,7-9,16-20H2,1-2H3,(H,32,36)(H,33,37,38).

What are the key properties of ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate?

ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 624.79 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[6-benzyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 3612809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).