ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C27H34N4O7S2 — CID 3633193

About ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 3633193) has the molecular formula C27H34N4O7S2 and a molecular weight of 590.72 g/mol. Its IUPAC name is ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 3633193
• Molecular Formula: C27H34N4O7S2
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.19
• IUPAC Name: ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(=O)N2CCOCC2)C1
• InChI: InChI=1S/C27H34N4O7S2/c1-2-38-27(34)30-13-10-21-22(18-30)39-25(23(21)26(33)29-14-16-37-17-15-29)28-24(32)19-6-8-20(9-7-19)40(35,36)31-11-4-3-5-12-31/h6-9H,2-5,10-18H2,1H3,(H,28,32)
• InChIKey: LTUBJSYBNHZSAM-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 3633193) is ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C(=O)N2CCOCC2)C1.

What is the InChIKey of ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is LTUBJSYBNHZSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O7S2/c1-2-38-27(34)30-13-10-21-22(18-30)39-25(23(21)26(33)29-14-16-37-17-15-29)28-24(32)19-6-8-20(9-7-19)40(35,36)31-11-4-3-5-12-31/h6-9H,2-5,10-18H2,1H3,(H,28,32).

What are the key properties of ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 590.72 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(morpholine-4-carbonyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 3633193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).