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

IUPAC2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile
SMILESCc1cc(-c2nc3ccc(=O)[nH]c3nc2-c2cc3cc(C#N)ccc3s2)cc(Cl)n1
InChIInChI=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)
InChIKeyLNNMBUBZHUYJBD-UHFFFAOYSA-N
MW429.89 g/mol
LogP5.10
Rot. Bonds2

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 Name2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile
PubChem CID154656435
Molecular FormulaC22H12ClN5OS
Molecular Weight429.89 g/mol
Exact Mass429.05
IUPAC Name2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile
SMILESCc1cc(-c2nc3ccc(=O)[nH]c3nc2-c2cc3cc(C#N)ccc3s2)cc(Cl)n1
InChIInChI=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)
InChIKeyLNNMBUBZHUYJBD-UHFFFAOYSA-N
XLogP5.10
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.89
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).