ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C26H27N3O4S2 — CID 23100963

About ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 23100963) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 23100963
• Molecular Formula: C26H27N3O4S2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.14
• IUPAC Name: ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2ccc(N)cc2)c2ccccc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C26H27N3O4S2/c1-3-33-26(32)22-20-13-14-29(16(2)30)15-21(20)35-25(22)28-24(31)23(17-7-5-4-6-8-17)34-19-11-9-18(27)10-12-19/h4-12,23H,3,13-15,27H2,1-2H3,(H,28,31)
• InChIKey: NUYYAGMJBUXUQK-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 23100963) is ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2ccc(N)cc2)c2ccccc2)sc2c1CCN(C(C)=O)C2.

What is the InChIKey of ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is NUYYAGMJBUXUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-3-33-26(32)22-20-13-14-29(16(2)30)15-21(20)35-25(22)28-24(31)23(17-7-5-4-6-8-17)34-19-11-9-18(27)10-12-19/h4-12,23H,3,13-15,27H2,1-2H3,(H,28,31).

What are the key properties of ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-acetyl-2-[[2-(4-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 23100963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).