2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C21H19ClF3N3O2S — CID 2474670

IUPAC2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H19ClF3N3O2S/c1-12(2)10-28-19(30)16-7-6-14(22)9-17(16)27-20(28)31-11-18(29)26-15-5-3-4-13(8-15)21(23,24)25/h3-9,12H,10-11H2,1-2H3,(H,26,29)
InChIKeyQJJYWWAPHGAXGF-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.46
Rot. Bonds6

About 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 2474670) has the molecular formula C21H19ClF3N3O2S and a molecular weight of 469.92 g/mol. Its IUPAC name is 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID2474670
Molecular FormulaC21H19ClF3N3O2S
Molecular Weight469.92 g/mol
Exact Mass469.08
IUPAC Name2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H19ClF3N3O2S/c1-12(2)10-28-19(30)16-7-6-14(22)9-17(16)27-20(28)31-11-18(29)26-15-5-3-4-13(8-15)21(23,24)25/h3-9,12H,10-11H2,1-2H3,(H,26,29)
InChIKeyQJJYWWAPHGAXGF-UHFFFAOYSA-N
XLogP5.46
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42015620
2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 8537484
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16504994
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2660956
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962
3-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 34657550
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
N-(2,5-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1075082
N-(3-cyanophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7991526
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504882
2-(7-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20856523

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 2474670) is 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is CC(C)Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QJJYWWAPHGAXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2S/c1-12(2)10-28-19(30)16-7-6-14(22)9-17(16)27-20(28)31-11-18(29)26-15-5-3-4-13(8-15)21(23,24)25/h3-9,12H,10-11H2,1-2H3,(H,26,29).
What are the key properties of 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 469.92 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2474670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).