2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C21H20F3N3O2S — CID 3150750

IUPAC2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C21H20F3N3O2S/c1-13(2)11-27-19(29)14-7-3-5-9-16(14)26-20(27)30-12-18(28)25-17-10-6-4-8-15(17)21(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,25,28)
InChIKeyOHZYPICQAMMQDM-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.80
Rot. Bonds6

About 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3150750) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID3150750
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C21H20F3N3O2S/c1-13(2)11-27-19(29)14-7-3-5-9-16(14)26-20(27)30-12-18(28)25-17-10-6-4-8-15(17)21(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,25,28)
InChIKeyOHZYPICQAMMQDM-UHFFFAOYSA-N
XLogP4.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethoxyphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4781935
methyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 9360664
N-(2,5-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1075082
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3374268
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517303
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 9360621
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1155446
N-carbamoyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4004415
N-[(2S)-3-methylbutan-2-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7456164
N-(ethylcarbamoyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4014846
N-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7713171
4-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzamide
CID 2417850

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3150750) is 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OHZYPICQAMMQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-13(2)11-27-19(29)14-7-3-5-9-16(14)26-20(27)30-12-18(28)25-17-10-6-4-8-15(17)21(22,23)24/h3-10,13H,11-12H2,1-2H3,(H,25,28).
What are the key properties of 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 435.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3150750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).