2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one

C16H20N2O2S — CID 111537026

IUPAC2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCCC(C)(C)O)nc2ccccc2c1=O
InChIInChI=1S/C16H20N2O2S/c1-4-10-18-14(19)12-7-5-6-8-13(12)17-15(18)21-11-9-16(2,3)20/h4-8,20H,1,9-11H2,2-3H3
InChIKeyYWBBOAMPTQILPO-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.84
Rot. Bonds6

About 2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one

2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one (PubChem CID 111537026) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
PubChem CID111537026
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCCC(C)(C)O)nc2ccccc2c1=O
InChIInChI=1S/C16H20N2O2S/c1-4-10-18-14(19)12-7-5-6-8-13(12)17-15(18)21-11-9-16(2,3)20/h4-8,20H,1,9-11H2,2-3H3
InChIKeyYWBBOAMPTQILPO-UHFFFAOYSA-N
XLogP2.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetate
CID 6943444
2-(4-oxo-4-phenylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 112780592
2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 2662516
2-[(4-phenylphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 16537910
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
3-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one
CID 36562761
2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680340
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680344
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 28581508
(4-bromophenyl) 2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylethanesulfonate
CID 2441123
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one (CID 111537026) is 2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCCC(C)(C)O)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one?
The InChIKey is YWBBOAMPTQILPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-10-18-14(19)12-7-5-6-8-13(12)17-15(18)21-11-9-16(2,3)20/h4-8,20H,1,9-11H2,2-3H3.
What are the key properties of 2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one?
2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one has a molecular weight of 304.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)sulfanyl-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 111537026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).