2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one

C18H18N2OS — CID 168551121

IUPAC2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one
SMILESCC(C)CSc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C18H18N2OS/c1-12(2)11-22-14-7-5-6-13(10-14)17-19-16-9-4-3-8-15(16)18(21)20-17/h3-10,12H,11H2,1-2H3,(H,19,20,21)
InChIKeyALSVJIVDEXWMOL-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.34
Rot. Bonds4

About 2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one

2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one (PubChem CID 168551121) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one
PubChem CID168551121
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one
SMILESCC(C)CSc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C18H18N2OS/c1-12(2)11-22-14-7-5-6-13(10-14)17-19-16-9-4-3-8-15(16)18(21)20-17/h3-10,12H,11H2,1-2H3,(H,19,20,21)
InChIKeyALSVJIVDEXWMOL-UHFFFAOYSA-N
XLogP4.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-3H-quinazolin-4-one
CID 135486399
2-[3-methoxy-4-(phenylsulfanylmethyl)phenyl]-3H-quinazolin-4-one
CID 168551572
2-(3-pyrimidin-2-ylphenyl)-3H-quinazolin-4-one
CID 168553073
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
N-[3-(4-oxo-3H-quinazolin-2-yl)phenyl]acetamide
CID 137125323
2-phenyl-6-propan-2-yl-3H-quinazolin-4-one
CID 176911970
2-[4-[1-(dimethylamino)ethyl]phenyl]-3H-quinazolin-4-one
CID 168550887
2-[3-(methoxymethyl)-4-propan-2-yloxyphenyl]-3H-quinazolin-4-one
CID 168551682
2-(3-thiophen-2-ylphenyl)-3H-quinazolin-4-one
CID 168551596
2-(4-ethoxy-3-methylphenyl)-3H-quinazolin-4-one
CID 168551046
2-[4-(propan-2-yloxymethyl)phenyl]-3H-quinazolin-4-one
CID 168551161
2-[3-[(dibutylamino)methyl]phenyl]-3H-quinazolin-4-one
CID 168551234

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one (CID 168551121) is 2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one is CC(C)CSc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is ALSVJIVDEXWMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12(2)11-22-14-7-5-6-13(10-14)17-19-16-9-4-3-8-15(16)18(21)20-17/h3-10,12H,11H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one?
2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 310.42 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropylsulfanyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168551121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).