ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C27H35N5O7S2 — CID 5219641

About ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 5219641) has the molecular formula C27H35N5O7S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 5219641
• Molecular Formula: C27H35N5O7S2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.20
• IUPAC Name: ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4CC)cc3)c2C(=O)NNC(C)=O)C1
• InChI: InChI=1S/C27H35N5O7S2/c1-4-19-8-6-7-14-32(19)41(37,38)20-11-9-18(10-12-20)24(34)28-26-23(25(35)30-29-17(3)33)21-13-15-31(16-22(21)40-26)27(36)39-5-2/h9-12,19H,4-8,13-16H2,1-3H3,(H,28,34)(H,29,33)(H,30,35)
• InChIKey: HZUWAVPTJCRGCP-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 5219641) is ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4CC)cc3)c2C(=O)NNC(C)=O)C1.

What is the InChIKey of ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is HZUWAVPTJCRGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O7S2/c1-4-19-8-6-7-14-32(19)41(37,38)20-11-9-18(10-12-20)24(34)28-26-23(25(35)30-29-17(3)33)21-13-15-31(16-22(21)40-26)27(36)39-5-2/h9-12,19H,4-8,13-16H2,1-3H3,(H,28,34)(H,29,33)(H,30,35).

What are the key properties of ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 605.74 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 5219641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).