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

C31H29N3O6S2 — CID 18910415

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

ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18910415) has the molecular formula C31H29N3O6S2 and a molecular weight of 603.72 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18910415
• Molecular Formula: C31H29N3O6S2
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.15
• IUPAC Name: ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccco3)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C31H29N3O6S2/c1-3-39-31(38)26-23-14-15-34(19(2)35)18-25(23)42-30(26)33-29(37)27(20-9-5-4-6-10-20)41-22-12-7-11-21(17-22)32-28(36)24-13-8-16-40-24/h4-13,16-17,27H,3,14-15,18H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: LVPIFIGGQHXETF-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 117.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18910415) is ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]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-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccco3)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is LVPIFIGGQHXETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O6S2/c1-3-39-31(38)26-23-14-15-34(19(2)35)18-25(23)42-30(26)33-29(37)27(20-9-5-4-6-10-20)41-22-12-7-11-21(17-22)32-28(36)24-13-8-16-40-24/h4-13,16-17,27H,3,14-15,18H2,1-2H3,(H,32,36)(H,33,37).

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

ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-acetyl-2-[[2-[3-(furan-2-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18910415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).