3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one

C18H18N2O2S — CID 110005199

IUPAC3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2ccc(CO)cc2)nc2ccccc2c1=O
InChIInChI=1S/C18H18N2O2S/c1-2-20-17(22)15-5-3-4-6-16(15)19-18(20)23-12-14-9-7-13(11-21)8-10-14/h3-10,21H,2,11-12H2,1H3
InChIKeyUUIBCIGXSADAOO-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.20
Rot. Bonds5

About 3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one

3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 110005199) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID110005199
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2ccc(CO)cc2)nc2ccccc2c1=O
InChIInChI=1S/C18H18N2O2S/c1-2-20-17(22)15-5-3-4-6-16(15)19-18(20)23-12-14-9-7-13(11-21)8-10-14/h3-10,21H,2,11-12H2,1H3
InChIKeyUUIBCIGXSADAOO-UHFFFAOYSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
3-ethyl-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 977444
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[3-[2-[(4-tert-butylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 46370331
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-3-ethylquinazolin-4-one
CID 29386280
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 7559078

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one (CID 110005199) is 3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one is CCn1c(SCc2ccc(CO)cc2)nc2ccccc2c1=O.
What is the InChIKey of 3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is UUIBCIGXSADAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-2-20-17(22)15-5-3-4-6-16(15)19-18(20)23-12-14-9-7-13(11-21)8-10-14/h3-10,21H,2,11-12H2,1H3.
What are the key properties of 3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one?
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 326.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 110005199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).