[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

C21H22ClN3O3S — CID 23802758

About [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (PubChem CID 23802758) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
• PubChem CID: 23802758
• Molecular Formula: C21H22ClN3O3S
• Molecular Weight: 431.95 g/mol
• Exact Mass: 431.11
• IUPAC Name: [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)COC(=O)c3ccnc(Cl)c3)c2C#N)C1
• InChI: InChI=1S/C21H22ClN3O3S/c1-21(2,3)13-4-5-14-15(10-23)19(29-16(14)9-13)25-18(26)11-28-20(27)12-6-7-24-17(22)8-12/h6-8,13H,4-5,9,11H2,1-3H3,(H,25,26)
• InChIKey: LUDZVOCHOFTUNN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.95
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

The IUPAC name of [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (CID 23802758) is [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.

What is the SMILES notation for [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

The canonical SMILES for [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is CC(C)(C)C1CCc2c(sc(NC(=O)COC(=O)c3ccnc(Cl)c3)c2C#N)C1.

What is the InChIKey of [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

The InChIKey is LUDZVOCHOFTUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-21(2,3)13-4-5-14-15(10-23)19(29-16(14)9-13)25-18(26)11-28-20(27)12-6-7-24-17(22)8-12/h6-8,13H,4-5,9,11H2,1-3H3,(H,25,26).

What are the key properties of [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?

[2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate has a molecular weight of 431.95 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23802758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).