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

C29H38N4O7S2 — CID 43951413

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

ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 43951413) has the molecular formula C29H38N4O7S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
• PubChem CID: 43951413
• Molecular Formula: C29H38N4O7S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.22
• IUPAC Name: ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N3CCOCC3)CCN(CC)C4)cc2)C1
• InChI: InChI=1S/C29H38N4O7S2/c1-3-31-13-11-23-24(19-31)41-27(25(23)28(35)32-14-16-39-17-15-32)30-26(34)20-7-9-22(10-8-20)42(37,38)33-12-5-6-21(18-33)29(36)40-4-2/h7-10,21H,3-6,11-19H2,1-2H3,(H,30,34)
• InChIKey: LKOAYVPJBUYUNC-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate (CID 43951413) is ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)N3CCOCC3)CCN(CC)C4)cc2)C1.

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

The InChIKey is LKOAYVPJBUYUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7S2/c1-3-31-13-11-23-24(19-31)41-27(25(23)28(35)32-14-16-39-17-15-32)30-26(34)20-7-9-22(10-8-20)42(37,38)33-12-5-6-21(18-33)29(36)40-4-2/h7-10,21H,3-6,11-19H2,1-2H3,(H,30,34).

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

ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 618.78 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[[6-ethyl-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]carbamoyl]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 43951413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).