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

C27H36N4O6S2 — CID 4059021

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

ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (PubChem CID 4059021) has the molecular formula C27H36N4O6S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• PubChem CID: 4059021
• Molecular Formula: C27H36N4O6S2
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.21
• IUPAC Name: ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate
• SMILES: CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C(C)C)C2
• InChI: InChI=1S/C27H36N4O6S2/c1-5-37-27(34)29-25(33)23-21-12-13-30(17(2)3)16-22(21)38-26(23)28-24(32)19-6-8-20(9-7-19)39(35,36)31-14-10-18(4)11-15-31/h6-9,17-18H,5,10-16H2,1-4H3,(H,28,32)(H,29,33,34)
• InChIKey: YKCXLFFFTQLXPN-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate (CID 4059021) is ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate.

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

The canonical SMILES for ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C(C)C)C2.

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

The InChIKey is YKCXLFFFTQLXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6S2/c1-5-37-27(34)29-25(33)23-21-12-13-30(17(2)3)16-22(21)38-26(23)28-24(32)19-6-8-20(9-7-19)39(35,36)31-14-10-18(4)11-15-31/h6-9,17-18H,5,10-16H2,1-4H3,(H,28,32)(H,29,33,34).

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

ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate has a molecular weight of 576.74 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]carbamate is sourced from PubChem (CID 4059021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).