tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C19H23N3O4S2 — CID 168704642

About tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 168704642) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 168704642
• Molecular Formula: C19H23N3O4S2
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.11
• IUPAC Name: tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(=O)SC1CC(=O)N(c2sc3c(c2C#N)CCN(C(=O)OC(C)(C)C)C3)C1
• InChI: InChI=1S/C19H23N3O4S2/c1-11(23)27-12-7-16(24)22(9-12)17-14(8-20)13-5-6-21(10-15(13)28-17)18(25)26-19(2,3)4/h12H,5-7,9-10H2,1-4H3
• InChIKey: QSOTXTPXSPPLHX-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 90.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 168704642) is tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(=O)SC1CC(=O)N(c2sc3c(c2C#N)CCN(C(=O)OC(C)(C)C)C3)C1.

What is the InChIKey of tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is QSOTXTPXSPPLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-11(23)27-12-7-16(24)22(9-12)17-14(8-20)13-5-6-21(10-15(13)28-17)18(25)26-19(2,3)4/h12H,5-7,9-10H2,1-4H3.

What are the key properties of tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 168704642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).