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

C32H37N3O5S2 — CID 18911735

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

ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18911735) has the molecular formula C32H37N3O5S2 and a molecular weight of 607.80 g/mol. Its IUPAC name is ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)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-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18911735
• Molecular Formula: C32H37N3O5S2
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.22
• IUPAC Name: ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)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)CC(C)(C)C)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C32H37N3O5S2/c1-6-40-31(39)27-24-15-16-35(20(2)36)19-25(24)42-30(27)34-29(38)28(21-11-8-7-9-12-21)41-23-14-10-13-22(17-23)33-26(37)18-32(3,4)5/h7-14,17,28H,6,15-16,18-19H2,1-5H3,(H,33,37)(H,34,38)
• InChIKey: ZFNNNUZCCYVUOJ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	6.68
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]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-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18911735) is ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)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-(3,3-dimethylbutanoylamino)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-(3,3-dimethylbutanoylamino)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)CC(C)(C)C)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2.

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

The InChIKey is ZFNNNUZCCYVUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5S2/c1-6-40-31(39)27-24-15-16-35(20(2)36)19-25(24)42-30(27)34-29(38)28(21-11-8-7-9-12-21)41-23-14-10-13-22(17-23)33-26(37)18-32(3,4)5/h7-14,17,28H,6,15-16,18-19H2,1-5H3,(H,33,37)(H,34,38).

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

ethyl 6-acetyl-2-[[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 607.80 g/mol, XLogP of 6.68, 9 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]sulfanyl-2-phenylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18911735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).