tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate

C23H26N2O3S — CID 7840085

IUPACtert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate
SMILESCC(C)c1ccccc1-n1c(SCC(=O)OC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C23H26N2O3S/c1-15(2)16-10-7-9-13-19(16)25-21(27)17-11-6-8-12-18(17)24-22(25)29-14-20(26)28-23(3,4)5/h6-13,15H,14H2,1-5H3
InChIKeyLWSHWINAIYBTDA-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate

tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate (PubChem CID 7840085) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate
PubChem CID7840085
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Nametert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate
SMILESCC(C)c1ccccc1-n1c(SCC(=O)OC(C)(C)C)nc2ccccc2c1=O
InChIInChI=1S/C23H26N2O3S/c1-15(2)16-10-7-9-13-19(16)25-21(27)17-11-6-8-12-18(17)24-22(25)29-14-20(26)28-23(3,4)5/h6-13,15H,14H2,1-5H3
InChIKeyLWSHWINAIYBTDA-UHFFFAOYSA-N
XLogP4.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3908699
2-(3-oxobutylsulfanyl)-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 7503627
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3-(2-propan-2-ylphenyl)quinazolin-4-one
CID 23960255
tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55311667
N-[(2R)-1-methoxypropan-2-yl]-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 7840089
N-(2-methoxyethyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2563558
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 2600171
N-[(1R)-1-cyclopropylethyl]-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 8578255
tert-butyl 2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 40571999
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 23741013
N-(3,4-dichlorophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23855223
4-[[2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 16533660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate (CID 7840085) is tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate is CC(C)c1ccccc1-n1c(SCC(=O)OC(C)(C)C)nc2ccccc2c1=O.
What is the InChIKey of tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate?
The InChIKey is LWSHWINAIYBTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-15(2)16-10-7-9-13-19(16)25-21(27)17-11-6-8-12-18(17)24-22(25)29-14-20(26)28-23(3,4)5/h6-13,15H,14H2,1-5H3.
What are the key properties of tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate?
tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate has a molecular weight of 410.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 7840085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).