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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Related Compounds

2-[(3-isoxazolylmethyl)thio]-3-methyl-4(3H)-quinazolinone
CID 712010
2-[(3-cyclopentyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 1305053
2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
CID 2082651
(5-Methyl-3-phenyl-1,2-oxazol-4-yl)-(2-phenylimino-1,3-thiazinan-3-yl)methanone
CID 2091469
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2557016
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 2572768
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2608338
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2609971
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9551951
(3-Ethyl-5-methyl-1,2-oxazol-4-yl)-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 24981679
1-[(2S,6R)-2,6-dimethyl-4-(2-methylphenyl)piperazin-1-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 117976829
4(3H)-Quinazolinone, 3-(3-methyl-5-isoxazolyl)-
CID 63301

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).