ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate

C29H40N4O6S2 — CID 43951370

About ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 43951370) has the molecular formula C29H40N4O6S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
• PubChem CID: 43951370
• Molecular Formula: C29H40N4O6S2
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.24
• IUPAC Name: ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N(CC)CC)CCN(CC)C4)cc2)CC1
• InChI: InChI=1S/C29H40N4O6S2/c1-5-31-16-15-23-24(19-31)40-27(25(23)28(35)32(6-2)7-3)30-26(34)20-9-11-22(12-10-20)41(37,38)33-17-13-21(14-18-33)29(36)39-8-4/h9-12,21H,5-8,13-19H2,1-4H3,(H,30,34)
• InChIKey: DBPCKUBQVZPJAB-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?

The IUPAC name of ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 43951370) is ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N(CC)CC)CCN(CC)C4)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?

The InChIKey is DBPCKUBQVZPJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6S2/c1-5-31-16-15-23-24(19-31)40-27(25(23)28(35)32(6-2)7-3)30-26(34)20-9-11-22(12-10-20)41(37,38)33-17-13-21(14-18-33)29(36)39-8-4/h9-12,21H,5-8,13-19H2,1-4H3,(H,30,34).

What are the key properties of ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate?

ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 604.80 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[[3-(diethylcarbamoyl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 43951370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).