N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

C21H14ClF4N3OS — CID 1141799

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H14ClF4N3OS/c22-15-9-12(6-8-16(15)23)27-17(30)10-31-20-28-18-13-4-2-1-3-11(13)5-7-14(18)19(29-20)21(24,25)26/h1-4,6,8-9H,5,7,10H2,(H,27,30)
InChIKeyHRBCXQUJAHEUSK-UHFFFAOYSA-N
MW467.88 g/mol
LogP5.78
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 1141799) has the molecular formula C21H14ClF4N3OS and a molecular weight of 467.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID1141799
Molecular FormulaC21H14ClF4N3OS
Molecular Weight467.88 g/mol
Exact Mass467.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H14ClF4N3OS/c22-15-9-12(6-8-16(15)23)27-17(30)10-31-20-28-18-13-4-2-1-3-11(13)5-7-14(18)19(29-20)21(24,25)26/h1-4,6,8-9H,5,7,10H2,(H,27,30)
InChIKeyHRBCXQUJAHEUSK-UHFFFAOYSA-N
XLogP5.78
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethylphenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1141795
N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3143988
N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1373893
N-[4-(3-nitro-5-phenoxyphenoxy)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3144007
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3143992
diethyl 3-methyl-5-[[2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 17095479
N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 2946947
N-(3-chloro-4-fluorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140813
N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide
CID 53142305
1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone
CID 1142149
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146
N-(3-chloro-4-fluorophenyl)-2-[(2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2151678

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 1141799) is N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is HRBCXQUJAHEUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF4N3OS/c22-15-9-12(6-8-16(15)23)27-17(30)10-31-20-28-18-13-4-2-1-3-11(13)5-7-14(18)19(29-20)21(24,25)26/h1-4,6,8-9H,5,7,10H2,(H,27,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 467.88 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1141799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).