2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile

C23H13ClN4OS — CID 154657742

IUPAC2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile
SMILESCc1cc(-c2cc3ccc(=O)[nH]c3nc2-c2cc3cc(C#N)ccc3s2)cc(Cl)n1
InChIInChI=1S/C23H13ClN4OS/c1-12-6-15(10-20(24)26-12)17-8-14-3-5-21(29)27-23(14)28-22(17)19-9-16-7-13(11-25)2-4-18(16)30-19/h2-10H,1H3,(H,27,28,29)
InChIKeyPHALUKYWHCHPNY-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.70
Rot. Bonds2

About 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile

2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile (PubChem CID 154657742) has the molecular formula C23H13ClN4OS and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile
PubChem CID154657742
Molecular FormulaC23H13ClN4OS
Molecular Weight428.90 g/mol
Exact Mass428.05
IUPAC Name2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile
SMILESCc1cc(-c2cc3ccc(=O)[nH]c3nc2-c2cc3cc(C#N)ccc3s2)cc(Cl)n1
InChIInChI=1S/C23H13ClN4OS/c1-12-6-15(10-20(24)26-12)17-8-14-3-5-21(29)27-23(14)28-22(17)19-9-16-7-13(11-25)2-4-18(16)30-19/h2-10H,1H3,(H,27,28,29)
InChIKeyPHALUKYWHCHPNY-UHFFFAOYSA-N
XLogP5.70
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2-chloro-6-methyl-4-pyridinyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-1-benzothiophene-5-carbonitrile
CID 154656435
6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-isocyano-1H-indol-2-yl)-1H-1,8-naphthyridin-2-one
CID 154604818
4-(2-chloro-6-methyl-4-pyridinyl)-3-formylbenzonitrile
CID 172608778
6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-methylfuran-2-yl)-4-oxo-1H-1,8-naphthyridine-2-carbonitrile
CID 137438435
3-[3-(1,3-benzothiazol-6-yl)-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
CID 154604929
3-[3-[2-(methylamino)-4-pyridinyl]-7-oxo-8H-1,8-naphthyridin-2-yl]benzonitrile
CID 154605030
ethane;methyl 2-(2-chloro-6-methyl-4-pyridinyl)-5-cyanobenzoate
CID 166556510
6-(3-chloro-5-methylphenyl)-7-phenyl-1H-1,8-naphthyridin-2-one
CID 137423287
6-(2-chloro-6-methyl-4-pyridinyl)-3-fluoro-7-phenyl-1H-1,8-naphthyridin-4-one
CID 137438945
6-(8-chloroquinolin-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-2-one
CID 137438039
6-(2-chloro-6-methyl-4-pyridinyl)-7-(5-methyl-1H-imidazol-2-yl)-1H-1,8-naphthyridin-4-one
CID 137438212
6-(2-chloro-6-methyl-4-pyridinyl)-2-(phenoxymethyl)-7-phenyl-1H-1,8-naphthyridin-4-one
CID 137438387

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile?
The IUPAC name of 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile (CID 154657742) is 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile is Cc1cc(-c2cc3ccc(=O)[nH]c3nc2-c2cc3cc(C#N)ccc3s2)cc(Cl)n1.
What is the InChIKey of 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile?
The InChIKey is PHALUKYWHCHPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN4OS/c1-12-6-15(10-20(24)26-12)17-8-14-3-5-21(29)27-23(14)28-22(17)19-9-16-7-13(11-25)2-4-18(16)30-19/h2-10H,1H3,(H,27,28,29).
What are the key properties of 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile?
2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile has a molecular weight of 428.90 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-6-methyl-4-pyridinyl)-7-oxo-8H-1,8-naphthyridin-2-yl]-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 154657742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).