ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C26H33N3O5S2 — CID 18911669

About ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18911669) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18911669
• Molecular Formula: C26H33N3O5S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.19
• IUPAC Name: ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)CC(C)(C)C)c2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C26H33N3O5S2/c1-6-34-25(33)23-19-10-11-29(16(2)30)14-20(19)36-24(23)28-22(32)15-35-18-9-7-8-17(12-18)27-21(31)13-26(3,4)5/h7-9,12H,6,10-11,13-15H2,1-5H3,(H,27,31)(H,28,32)
• InChIKey: ORBVLBUXRPJKAT-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18911669) is ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2cccc(NC(=O)CC(C)(C)C)c2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is ORBVLBUXRPJKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-6-34-25(33)23-19-10-11-29(16(2)30)14-20(19)36-24(23)28-22(32)15-35-18-9-7-8-17(12-18)27-21(31)13-26(3,4)5/h7-9,12H,6,10-11,13-15H2,1-5H3,(H,27,31)(H,28,32).

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

ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 531.70 g/mol, XLogP of 4.93, 8 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-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18911669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).