7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one

C23H18ClN5OS — CID 135689233

IUPAC7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cc(C)c2c(-c3ccccc3)nc(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)n2n1
InChIInChI=1S/C23H18ClN5OS/c1-13-10-14(2)28-29-21(13)20(15-6-4-3-5-7-15)27-23(29)31-12-19-25-18-11-16(24)8-9-17(18)22(30)26-19/h3-11H,12H2,1-2H3,(H,25,26,30)
InChIKeyJZBGVVGMKYAEAG-UHFFFAOYSA-N
MW447.95 g/mol
LogP5.20
Rot. Bonds4

About 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one

7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135689233) has the molecular formula C23H18ClN5OS and a molecular weight of 447.95 g/mol. Its IUPAC name is 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135689233
Molecular FormulaC23H18ClN5OS
Molecular Weight447.95 g/mol
Exact Mass447.09
IUPAC Name7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1cc(C)c2c(-c3ccccc3)nc(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)n2n1
InChIInChI=1S/C23H18ClN5OS/c1-13-10-14(2)28-29-21(13)20(15-6-4-3-5-7-15)27-23(29)31-12-19-25-18-11-16(24)8-9-17(18)22(30)26-19/h3-11H,12H2,1-2H3,(H,25,26,30)
InChIKeyJZBGVVGMKYAEAG-UHFFFAOYSA-N
XLogP5.20
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729929
7-chloro-2-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135751289
7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729969
7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135722556
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936
7-chloro-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
CID 135891125
(3R)-3-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylazepan-2-one
CID 30103875
6-chloro-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135568720
7-chloro-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729962
7-chloro-2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135891129
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
7-chloro-2-[(3-phenylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135982989

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135689233) is 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one is Cc1cc(C)c2c(-c3ccccc3)nc(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)n2n1.
What is the InChIKey of 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is JZBGVVGMKYAEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5OS/c1-13-10-14(2)28-29-21(13)20(15-6-4-3-5-7-15)27-23(29)31-12-19-25-18-11-16(24)8-9-17(18)22(30)26-19/h3-11H,12H2,1-2H3,(H,25,26,30).
What are the key properties of 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one?
7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 447.95 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135689233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).