2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one

C20H20N2O2S — CID 8947099

IUPAC2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2cc(C)ccc2OC)nc2ccccc2c1=O
InChIInChI=1S/C20H20N2O2S/c1-4-11-22-19(23)16-7-5-6-8-17(16)21-20(22)25-13-15-12-14(2)9-10-18(15)24-3/h4-10,12H,1,11,13H2,2-3H3
InChIKeyGGHCGVSIHDSJJU-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.19
Rot. Bonds6

About 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one

2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 8947099) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID8947099
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2cc(C)ccc2OC)nc2ccccc2c1=O
InChIInChI=1S/C20H20N2O2S/c1-4-11-22-19(23)16-7-5-6-8-17(16)21-20(22)25-13-15-12-14(2)9-10-18(15)24-3/h4-10,12H,1,11,13H2,2-3H3
InChIKeyGGHCGVSIHDSJJU-UHFFFAOYSA-N
XLogP4.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-3-[(2-methoxyphenyl)methyl]quinazolin-4-one
CID 4200726
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 27944082
4-methoxy-3-[[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzaldehyde
CID 46479373
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2080830
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 35056184
2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2662516
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-3-methylquinazolin-4-one
CID 34436853
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 41361138
3-(2,5-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365481
3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 19582578
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 8947099) is 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2cc(C)ccc2OC)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is GGHCGVSIHDSJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-4-11-22-19(23)16-7-5-6-8-17(16)21-20(22)25-13-15-12-14(2)9-10-18(15)24-3/h4-10,12H,1,11,13H2,2-3H3.
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 352.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 8947099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).