[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C19H18N4O4S — CID 2572768

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OCc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C19H18N4O4S/c1-12-15(13(2)27-22-12)10-28-11-18(24)26-9-17-21-16-6-4-3-5-14(16)19(25)23(17)8-7-20/h3-6H,8-11H2,1-2H3
InChIKeyWASAVKZVMDGIRK-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.50
Rot. Bonds7

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 2572768) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID2572768
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)OCc1nc2ccccc2c(=O)n1CC#N
InChIInChI=1S/C19H18N4O4S/c1-12-15(13(2)27-22-12)10-28-11-18(24)26-9-17-21-16-6-4-3-5-14(16)19(25)23(17)8-7-20/h3-6H,8-11H2,1-2H3
InChIKeyWASAVKZVMDGIRK-UHFFFAOYSA-N
XLogP2.50
TPSA111.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 2572768) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is Cc1noc(C)c1CSCC(=O)OCc1nc2ccccc2c(=O)n1CC#N.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is WASAVKZVMDGIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-12-15(13(2)27-22-12)10-28-11-18(24)26-9-17-21-16-6-4-3-5-14(16)19(25)23(17)8-7-20/h3-6H,8-11H2,1-2H3.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 398.44 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 2572768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).