2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile

C22H12ClN5OS — CID 154656435

About 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile

2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile (PubChem CID 154656435) has the molecular formula C22H12ClN5OS and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile
• PubChem CID: 154656435
• Molecular Formula: C22H12ClN5OS
• Molecular Weight: 429.89 g/mol
• Exact Mass: 429.05
• IUPAC Name: 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile
• SMILES: Cc1cc(-c2nc3ccc(=O)[nH]c3nc2-c2cc3cc(C#N)ccc3s2)cc(Cl)n1
• InChI: InChI=1S/C22H12ClN5OS/c1-11-6-14(9-18(23)25-11)20-21(28-22-15(26-20)3-5-19(29)27-22)17-8-13-7-12(10-24)2-4-16(13)30-17/h2-9H,1H3,(H,27,28,29)
• InChIKey: LNNMBUBZHUYJBD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.89
LogP ≤ 5	5.10
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-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile?

The IUPAC name of 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile (CID 154656435) is 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile.

What is the SMILES notation for 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile?

The canonical SMILES for 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile is Cc1cc(-c2nc3ccc(=O)[nH]c3nc2-c2cc3cc(C#N)ccc3s2)cc(Cl)n1.

What is the InChIKey of 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile?

The InChIKey is LNNMBUBZHUYJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClN5OS/c1-11-6-14(9-18(23)25-11)20-21(28-22-15(26-20)3-5-19(29)27-22)17-8-13-7-12(10-24)2-4-16(13)30-17/h2-9H,1H3,(H,27,28,29).

What are the key properties of 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile?

2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile has a molecular weight of 429.89 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 154656435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).