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

C17H20ClN3O3S — CID 168687210

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

tert-butyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 168687210) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is tert-butyl 2-(4-chloro-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-chloro-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 168687210
• Molecular Formula: C17H20ClN3O3S
• Molecular Weight: 381.89 g/mol
• Exact Mass: 381.09
• IUPAC Name: tert-butyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc(N3CC(Cl)CC3=O)c2C#N)C1
• InChI: InChI=1S/C17H20ClN3O3S/c1-17(2,3)24-16(23)20-5-4-11-12(7-19)15(25-13(11)9-20)21-8-10(18)6-14(21)22/h10H,4-6,8-9H2,1-3H3
• InChIKey: BMNVCXKUAFEIBC-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 73.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.89
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chloro-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-chloro-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 168687210) is tert-butyl 2-(4-chloro-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-chloro-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-chloro-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(N3CC(Cl)CC3=O)c2C#N)C1.

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

The InChIKey is BMNVCXKUAFEIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S/c1-17(2,3)24-16(23)20-5-4-11-12(7-19)15(25-13(11)9-20)21-8-10(18)6-14(21)22/h10H,4-6,8-9H2,1-3H3.

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

tert-butyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 381.89 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 168687210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).