2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one

C22H22N4O3S — CID 135957127

IUPAC2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nccn3-c3cccc(C)c3C)[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H22N4O3S/c1-13-6-5-7-17(14(13)2)26-9-8-23-22(26)30-12-20-24-16-11-19(29-4)18(28-3)10-15(16)21(27)25-20/h5-11H,12H2,1-4H3,(H,24,25,27)
InChIKeyOKKMOOKRLQPPFO-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.04
Rot. Bonds6

About 2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135957127) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135957127
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nccn3-c3cccc(C)c3C)[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H22N4O3S/c1-13-6-5-7-17(14(13)2)26-9-8-23-22(26)30-12-20-24-16-11-19(29-4)18(28-3)10-15(16)21(27)25-20/h5-11H,12H2,1-4H3,(H,24,25,27)
InChIKeyOKKMOOKRLQPPFO-UHFFFAOYSA-N
XLogP4.04
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135858474
2-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135687416
6,7-dimethoxy-2-[(4-methyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175331282
6,7-dimethoxy-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 135892282
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135746075
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40685064
6,7-dimethoxy-2-[(2-propan-2-ylimidazol-1-yl)methyl]-3H-quinazolin-4-one
CID 137031235
6,7-dimethoxy-2-[(4,6,8-trimethylquinolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135893419
2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 24579644
2-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 16560734
3-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 134010930
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135585229

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135957127) is 2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CSc3nccn3-c3cccc(C)c3C)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is OKKMOOKRLQPPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-6-5-7-17(14(13)2)26-9-8-23-22(26)30-12-20-24-16-11-19(29-4)18(28-3)10-15(16)21(27)25-20/h5-11H,12H2,1-4H3,(H,24,25,27).
What are the key properties of 2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one has a molecular weight of 422.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135957127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).