3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile

C22H14ClN5OS — CID 154657423

IUPAC3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2nc1-c1cc(Cl)c2c(c1)CNS2
InChIInChI=1S/C22H14ClN5OS/c1-11-12(9-24)3-2-4-15(11)19-18(27-20-17(29)5-6-25-22(20)28-19)13-7-14-10-26-30-21(14)16(23)8-13/h2-8,26H,10H2,1H3,(H,25,28,29)
InChIKeyUTQLCMHQLQAZMM-UHFFFAOYSA-N
MW431.91 g/mol
LogP4.60
Rot. Bonds2

About 3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile

3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile (PubChem CID 154657423) has the molecular formula C22H14ClN5OS and a molecular weight of 431.91 g/mol. Its IUPAC name is 3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile
PubChem CID154657423
Molecular FormulaC22H14ClN5OS
Molecular Weight431.91 g/mol
Exact Mass431.06
IUPAC Name3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2nc1-c1cc(Cl)c2c(c1)CNS2
InChIInChI=1S/C22H14ClN5OS/c1-11-12(9-24)3-2-4-15(11)19-18(27-20-17(29)5-6-25-22(20)28-19)13-7-14-10-26-30-21(14)16(23)8-13/h2-8,26H,10H2,1H3,(H,25,28,29)
InChIKeyUTQLCMHQLQAZMM-UHFFFAOYSA-N
XLogP4.60
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(7-chloro-2-oxo-1,3-dihydroindol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile
CID 154656504
3-[2-(5-chloro-6-oxo-1-propan-2-yl-3-pyridinyl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile
CID 154656600
2-methyl-3-(5-oxo-3-quinolin-6-yl-8H-1,8-naphthyridin-2-yl)benzonitrile
CID 154604994
3-(3-cyano-2-methylphenyl)-8-oxo-2-(6-oxo-1-propan-2-yl-3-pyridinyl)-5H-pyrido[2,3-b]pyrazine-7-carbonitrile
CID 154656650
N-[2-chloro-4-[3-(3-cyano-2-methylphenyl)-6-oxo-5H-pyrido[2,3-b]pyrazin-2-yl]-6-methylphenyl]methanesulfonamide
CID 155006874
2-(3-chlorophenyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one
CID 154657088
2-(2-chloro-6-methyl-4-pyridinyl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5H-pyrido[2,3-b]pyrazin-8-one
CID 154657052
2-(4-chloro-1,3-benzothiazol-6-yl)-3-(5-methylthiophen-2-yl)-5H-pyrido[2,3-b]pyrazin-8-one
CID 154656681
2-(5-chloro-1-cyclopropyl-6-oxo-3-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one
CID 154656659
3-[2-(1,3-benzothiazol-6-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]benzonitrile
CID 154657223
3-[2-(1,3-benzoxazol-6-yl)-6-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile
CID 154657301
3-[3-[2-(dimethylamino)-6-methyl-4-pyridinyl]-5-oxo-8H-1,8-naphthyridin-2-yl]-2-fluorobenzonitrile
CID 154604835

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile (CID 154657423) is 3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc2[nH]ccc(=O)c2nc1-c1cc(Cl)c2c(c1)CNS2.
What is the InChIKey of 3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile?
The InChIKey is UTQLCMHQLQAZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5OS/c1-11-12(9-24)3-2-4-15(11)19-18(27-20-17(29)5-6-25-22(20)28-19)13-7-14-10-26-30-21(14)16(23)8-13/h2-8,26H,10H2,1H3,(H,25,28,29).
What are the key properties of 3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile?
3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile has a molecular weight of 431.91 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-chloro-2,3-dihydro-1,2-benzothiazol-5-yl)-8-oxo-5H-pyrido[2,3-b]pyrazin-3-yl]-2-methylbenzonitrile is sourced from PubChem (CID 154657423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).