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

C24H20ClN3O3S — CID 23744879

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

[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate (PubChem CID 23744879) has the molecular formula C24H20ClN3O3S and a molecular weight of 465.96 g/mol. Its IUPAC name is [1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate.

Molecular Properties

• Compound Name: [1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
• PubChem CID: 23744879
• Molecular Formula: C24H20ClN3O3S
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.09
• IUPAC Name: [1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
• SMILES: CC(OC(=O)c1cccnc1Cl)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2
• InChI: InChI=1S/C24H20ClN3O3S/c1-14(31-24(30)18-8-5-11-27-21(18)25)22(29)28-23-19(13-26)17-10-9-16(12-20(17)32-23)15-6-3-2-4-7-15/h2-8,11,14,16H,9-10,12H2,1H3,(H,28,29)
• InChIKey: IWQCIMZOUHCBTD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	5.12
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 [1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate?

The IUPAC name of [1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate (CID 23744879) is [1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate.

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

The canonical SMILES for [1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate is CC(OC(=O)c1cccnc1Cl)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2.

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

The InChIKey is IWQCIMZOUHCBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O3S/c1-14(31-24(30)18-8-5-11-27-21(18)25)22(29)28-23-19(13-26)17-10-9-16(12-20(17)32-23)15-6-3-2-4-7-15/h2-8,11,14,16H,9-10,12H2,1H3,(H,28,29).

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

[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate has a molecular weight of 465.96 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 23744879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).