4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline

C12H8ClN3S — CID 91119672

IUPAC4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline
SMILESCSc1nc(Cl)c2cc3ccccc3nc2n1
InChIInChI=1S/C12H8ClN3S/c1-17-12-15-10(13)8-6-7-4-2-3-5-9(7)14-11(8)16-12/h2-6H,1H3
InChIKeyGPMHNDXQCZEROO-UHFFFAOYSA-N
MW261.74 g/mol
LogP3.55
Rot. Bonds1

About 4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline

4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline (PubChem CID 91119672) has the molecular formula C12H8ClN3S and a molecular weight of 261.74 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline.

Molecular Properties

Compound Name4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline
PubChem CID91119672
Molecular FormulaC12H8ClN3S
Molecular Weight261.74 g/mol
Exact Mass261.01
IUPAC Name4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline
SMILESCSc1nc(Cl)c2cc3ccccc3nc2n1
InChIInChI=1S/C12H8ClN3S/c1-17-12-15-10(13)8-6-7-4-2-3-5-9(7)14-11(8)16-12/h2-6H,1H3
InChIKeyGPMHNDXQCZEROO-UHFFFAOYSA-N
XLogP3.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(3-methoxyphenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine
CID 150578774
4,6-dichloro-5-methoxy-2-methylsulfanylpyrimidine
CID 15003627
4-chloro-6,7-dimethoxy-2-methylsulfanylquinazoline
CID 114693063
6,8-dibromo-4-chloro-2-methylsulfanylquinazoline
CID 114692809
2-methyl-3H-pyrimido[4,5-b]quinolin-4-one
CID 135436386
4-chloro-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 5324414
2-methylbenzo[b][1,8]naphthyridine
CID 118895198
acridine;ethane
CID 123684759
acridine
CID 21226281
2-chloroquinolin-3-ol
CID 14616631
(2-chloroquinolin-3-yl)methanamine
CID 71748539
1-chloro-2-ethylacridine
CID 174720098

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline?
The IUPAC name of 4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline (CID 91119672) is 4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline.
What is the SMILES notation for 4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline?
The canonical SMILES for 4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline is CSc1nc(Cl)c2cc3ccccc3nc2n1.
What is the InChIKey of 4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline?
The InChIKey is GPMHNDXQCZEROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3S/c1-17-12-15-10(13)8-6-7-4-2-3-5-9(7)14-11(8)16-12/h2-6H,1H3.
What are the key properties of 4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline?
4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline has a molecular weight of 261.74 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanylpyrimido[4,5-b]quinoline is sourced from PubChem (CID 91119672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).