2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one

C16H18N2O2S — CID 78761732

IUPAC2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCC2CCCO2)nc2ccccc2c1=O
InChIInChI=1S/C16H18N2O2S/c1-2-9-18-15(19)13-7-3-4-8-14(13)17-16(18)21-11-12-6-5-10-20-12/h2-4,7-8,12H,1,5-6,9-11H2
InChIKeyFWPXFQHRZOUZGW-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.85
Rot. Bonds5

About 2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one

2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one (PubChem CID 78761732) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
PubChem CID78761732
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCC2CCCO2)nc2ccccc2c1=O
InChIInChI=1S/C16H18N2O2S/c1-2-9-18-15(19)13-7-3-4-8-14(13)17-16(18)21-11-12-6-5-10-20-12/h2-4,7-8,12H,1,5-6,9-11H2
InChIKeyFWPXFQHRZOUZGW-UHFFFAOYSA-N
XLogP2.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.85
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-[[(2R)-oxolan-2-yl]methylsulfanyl]-3-(3-phenylpropyl)quinazolin-4-one
CID 8602777
3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054654
3-[(2-chlorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054679
3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 5211736
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
2-[(3R)-2-oxooxolan-3-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 9407521
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 55319353
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
3-(5-methyl-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 95737542
2-(oxolan-2-ylmethylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 16533643
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680344
2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680340

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one (CID 78761732) is 2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCC2CCCO2)nc2ccccc2c1=O.
What is the InChIKey of 2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one?
The InChIKey is FWPXFQHRZOUZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-2-9-18-15(19)13-7-3-4-8-14(13)17-16(18)21-11-12-6-5-10-20-12/h2-4,7-8,12H,1,5-6,9-11H2.
What are the key properties of 2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one?
2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one has a molecular weight of 302.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 78761732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).