[1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate

C22H18ClFN4O2S — CID 150307986

About [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate

[1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate (PubChem CID 150307986) has the molecular formula C22H18ClFN4O2S and a molecular weight of 456.93 g/mol. Its IUPAC name is [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate
• PubChem CID: 150307986
• Molecular Formula: C22H18ClFN4O2S
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.08
• IUPAC Name: [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate
• SMILES: CC(C)(Cc1cnc(F)cc1-c1cccc2cc(-c3ccnc(Cl)n3)sc12)OC(N)=O
• InChI: InChI=1S/C22H18ClFN4O2S/c1-22(2,30-21(25)29)10-13-11-27-18(24)9-15(13)14-5-3-4-12-8-17(31-19(12)14)16-6-7-26-20(23)28-16/h3-9,11H,10H2,1-2H3,(H2,25,29)
• InChIKey: GLAAAOPAUWNVED-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 90.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	5.63
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-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate?

The IUPAC name of [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate (CID 150307986) is [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate.

What is the SMILES notation for [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate?

The canonical SMILES for [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate is CC(C)(Cc1cnc(F)cc1-c1cccc2cc(-c3ccnc(Cl)n3)sc12)OC(N)=O.

What is the InChIKey of [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate?

The InChIKey is GLAAAOPAUWNVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2S/c1-22(2,30-21(25)29)10-13-11-27-18(24)9-15(13)14-5-3-4-12-8-17(31-19(12)14)16-6-7-26-20(23)28-16/h3-9,11H,10H2,1-2H3,(H2,25,29).

What are the key properties of [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate?

[1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 456.93 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-(2-chloropyrimidin-4-yl)-1-benzothiophen-7-yl]-6-fluoro-3-pyridinyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 150307986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).