2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one

C26H24N2O3S — CID 2467319

IUPAC2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)c2cc(C)ccc2C)nc2ccccc2c1=O
InChIInChI=1S/C26H24N2O3S/c1-16-9-11-18(3)20(13-16)23(29)15-32-26-27-21-8-6-5-7-19(21)25(30)28(26)22-14-17(2)10-12-24(22)31-4/h5-14H,15H2,1-4H3
InChIKeyGHDPFVHXKDZWQU-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.29
Rot. Bonds6

About 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one

2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one (PubChem CID 2467319) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
PubChem CID2467319
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one
SMILESCOc1ccc(C)cc1-n1c(SCC(=O)c2cc(C)ccc2C)nc2ccccc2c1=O
InChIInChI=1S/C26H24N2O3S/c1-16-9-11-18(3)20(13-16)23(29)15-32-26-27-21-8-6-5-7-19(21)25(30)28(26)22-14-17(2)10-12-24(22)31-4/h5-14H,15H2,1-4H3
InChIKeyGHDPFVHXKDZWQU-UHFFFAOYSA-N
XLogP5.29
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2609797
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667
3-(2,4-dimethylphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 5178415
3-(3,4-dimethoxyphenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4815113
3-(2-methoxy-5-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 9329464
N-(2-cyanoethyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9329449
3-(2,5-dimethoxyphenyl)-2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2559699
N-(2,6-difluorophenyl)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2395814
3-(2,4-difluorophenyl)-2-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24618176
3-(2,5-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365481
3-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 41479726
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2609771

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one (CID 2467319) is 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one is COc1ccc(C)cc1-n1c(SCC(=O)c2cc(C)ccc2C)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one?
The InChIKey is GHDPFVHXKDZWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-16-9-11-18(3)20(13-16)23(29)15-32-26-27-21-8-6-5-7-19(21)25(30)28(26)22-14-17(2)10-12-24(22)31-4/h5-14H,15H2,1-4H3.
What are the key properties of 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one?
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one has a molecular weight of 444.56 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxy-5-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 2467319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).