3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one

C27H24N4O3S — CID 2114434

IUPAC3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cccc(CSc2nc3ccccc3c(=O)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C27H24N4O3S/c1-18-24(26(33)31(29(18)2)20-11-5-4-6-12-20)30-25(32)22-14-7-8-15-23(22)28-27(30)35-17-19-10-9-13-21(16-19)34-3/h4-16H,17H2,1-3H3
InChIKeyHJODGBVXTVREMA-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.48
Rot. Bonds6

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 2114434) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID2114434
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1cccc(CSc2nc3ccccc3c(=O)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C27H24N4O3S/c1-18-24(26(33)31(29(18)2)20-11-5-4-6-12-20)30-25(32)22-14-7-8-15-23(22)28-27(30)35-17-19-10-9-13-21(16-19)34-3/h4-16H,17H2,1-3H3
InChIKeyHJODGBVXTVREMA-UHFFFAOYSA-N
XLogP4.48
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
3-[[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 7854694
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
3-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365479
2-[(3-methoxyphenyl)methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921024
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 51365639
N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2365711
1,5-dimethyl-2-phenyl-4-[5-[(3-phenylmethoxyphenyl)methylsulfanyl]tetrazol-1-yl]pyrazol-3-one
CID 60603777
2-[(3-fluorophenyl)methylsulfanyl]-3-[(3-methoxyphenyl)methyl]quinazolin-4-one
CID 51365392
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
2-[(3-chlorophenyl)methylsulfanyl]-3-(2,5-dimethoxyphenyl)quinazolin-4-one
CID 51365494

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one (CID 2114434) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one is COc1cccc(CSc2nc3ccccc3c(=O)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is HJODGBVXTVREMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-18-24(26(33)31(29(18)2)20-11-5-4-6-12-20)30-25(32)22-14-7-8-15-23(22)28-27(30)35-17-19-10-9-13-21(16-19)34-3/h4-16H,17H2,1-3H3.
What are the key properties of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one?
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 484.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2114434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).