tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate

C14H17N3O3S — CID 136809690

IUPACtert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C14H17N3O3S/c1-14(2,3)20-11(18)7-21-13-16-10-5-4-8(15)6-9(10)12(19)17-13/h4-6H,7,15H2,1-3H3,(H,16,17,19)
InChIKeyGAPUHQOAZIPKIP-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate

tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate (PubChem CID 136809690) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
PubChem CID136809690
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Nametert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C14H17N3O3S/c1-14(2,3)20-11(18)7-21-13-16-10-5-4-8(15)6-9(10)12(19)17-13/h4-6H,7,15H2,1-3H3,(H,16,17,19)
InChIKeyGAPUHQOAZIPKIP-UHFFFAOYSA-N
XLogP1.94
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-propylsulfanyl-3H-quinazolin-4-one
CID 136809622
6-amino-2-methylsulfanyl-3H-quinazolin-4-one
CID 136809642
tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate
CID 116686734
tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate
CID 116686764
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one
CID 136809598
6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one
CID 136809651
6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one
CID 136809643
6-amino-2-[methyl(2-methylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136809047
tert-butyl N-(6-amino-1H-benzimidazol-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 91420963
6-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224
6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate (CID 136809690) is tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate?
The InChIKey is GAPUHQOAZIPKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-14(2,3)20-11(18)7-21-13-16-10-5-4-8(15)6-9(10)12(19)17-13/h4-6H,7,15H2,1-3H3,(H,16,17,19).
What are the key properties of tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate?
tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate has a molecular weight of 307.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 136809690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).