2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one

C22H22N4O3S — CID 135858474

IUPAC2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nccn3-c3cc(C)ccc3C)[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H22N4O3S/c1-13-5-6-14(2)17(9-13)26-8-7-23-22(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)
InChIKeyMCHXBCHOFCPXQC-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.04
Rot. Bonds6

About 2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one

2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one (PubChem CID 135858474) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
PubChem CID135858474
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
SMILESCOc1cc2nc(CSc3nccn3-c3cc(C)ccc3C)[nH]c(=O)c2cc1OC
InChIInChI=1S/C22H22N4O3S/c1-13-5-6-14(2)17(9-13)26-8-7-23-22(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)
InChIKeyMCHXBCHOFCPXQC-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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The IUPAC name of 2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one (CID 135858474) is 2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The canonical SMILES for 2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one is COc1cc2nc(CSc3nccn3-c3cc(C)ccc3C)[nH]c(=O)c2cc1OC.
What is the InChIKey of 2-[[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
The InChIKey is MCHXBCHOFCPXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-5-6-14(2)17(9-13)26-8-7-23-22(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-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one?
2-[[1-(2,5-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-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one is sourced from PubChem (CID 135858474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).