tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C19H26N2O3S — CID 55311667

IUPACtert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCC(C)CCn1c(SCC(=O)OC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C19H26N2O3S/c1-13(2)10-11-21-17(23)14-8-6-7-9-15(14)20-18(21)25-12-16(22)24-19(3,4)5/h6-9,13H,10-12H2,1-5H3
InChIKeyUJYWOPCMWMWZEC-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate

tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 55311667) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID55311667
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Nametert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCC(C)CCn1c(SCC(=O)OC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C19H26N2O3S/c1-13(2)10-11-21-17(23)14-8-6-7-9-15(14)20-18(21)25-12-16(22)24-19(3,4)5/h6-9,13H,10-12H2,1-5H3
InChIKeyUJYWOPCMWMWZEC-UHFFFAOYSA-N
XLogP3.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[3-(6-amino-6-oxohexyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55473137
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878
tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate
CID 7840085
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2502347
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822
3-(3-methylbutyl)-2-methylsulfanylquinazolin-4-one
CID 84603727
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
3-(3-methylbutyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 16517277
N-(3-methylbutylcarbamoyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713138
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7465834
3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 55311667) is tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate is CC(C)CCn1c(SCC(=O)OC(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is UJYWOPCMWMWZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-13(2)10-11-21-17(23)14-8-6-7-9-15(14)20-18(21)25-12-16(22)24-19(3,4)5/h6-9,13H,10-12H2,1-5H3.
What are the key properties of tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 362.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 55311667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).