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

C30H33N3O6S2 — CID 18910910

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

ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18910910) has the molecular formula C30H33N3O6S2 and a molecular weight of 595.74 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18910910
• Molecular Formula: C30H33N3O6S2
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.18
• IUPAC Name: ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)COc3ccccc3)c2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C30H33N3O6S2/c1-4-24(40-22-13-9-10-20(16-22)31-26(35)18-39-21-11-7-6-8-12-21)28(36)32-29-27(30(37)38-5-2)23-14-15-33(19(3)34)17-25(23)41-29/h6-13,16,24H,4-5,14-15,17-18H2,1-3H3,(H,31,35)(H,32,36)
• InChIKey: BFSNXSGTQXENHM-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.36
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-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18910910) is ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Sc2cccc(NC(=O)COc3ccccc3)c2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is BFSNXSGTQXENHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S2/c1-4-24(40-22-13-9-10-20(16-22)31-26(35)18-39-21-11-7-6-8-12-21)28(36)32-29-27(30(37)38-5-2)23-14-15-33(19(3)34)17-25(23)41-29/h6-13,16,24H,4-5,14-15,17-18H2,1-3H3,(H,31,35)(H,32,36).

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

ethyl 6-acetyl-2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 5.36, 11 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-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18910910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).