2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one

C17H17N3O2S — CID 2376084

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2c(C)noc2C)nc2ccccc2c1=O
InChIInChI=1S/C17H17N3O2S/c1-4-9-20-16(21)13-7-5-6-8-15(13)18-17(20)23-10-14-11(2)19-22-12(14)3/h4-8H,1,9-10H2,2-3H3
InChIKeyBBQQXGCUDCNUCO-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.48
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (PubChem CID 2376084) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
PubChem CID2376084
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
SMILESC=CCn1c(SCc2c(C)noc2C)nc2ccccc2c1=O
InChIInChI=1S/C17H17N3O2S/c1-4-9-20-16(21)13-7-5-6-8-15(13)18-17(20)23-10-14-11(2)19-22-12(14)3/h4-8H,1,9-10H2,2-3H3
InChIKeyBBQQXGCUDCNUCO-UHFFFAOYSA-N
XLogP3.48
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one (CID 2376084) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is C=CCn1c(SCc2c(C)noc2C)nc2ccccc2c1=O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
The InChIKey is BBQQXGCUDCNUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-4-9-20-16(21)13-7-5-6-8-15(13)18-17(20)23-10-14-11(2)19-22-12(14)3/h4-8H,1,9-10H2,2-3H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one has a molecular weight of 327.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one is sourced from PubChem (CID 2376084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).