N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

C21H16ClF3N4OS — CID 1373893

IUPACN-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESNc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c(Cl)c1
InChIInChI=1S/C21H16ClF3N4OS/c22-15-9-12(26)6-8-16(15)27-17(30)10-31-20-28-18-13-4-2-1-3-11(13)5-7-14(18)19(29-20)21(23,24)25/h1-4,6,8-9H,5,7,10,26H2,(H,27,30)
InChIKeyPFTBZOHUMOUIBA-UHFFFAOYSA-N
MW464.90 g/mol
LogP5.23
Rot. Bonds4

About N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 1373893) has the molecular formula C21H16ClF3N4OS and a molecular weight of 464.90 g/mol. Its IUPAC name is N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID1373893
Molecular FormulaC21H16ClF3N4OS
Molecular Weight464.90 g/mol
Exact Mass464.07
IUPAC NameN-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESNc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c(Cl)c1
InChIInChI=1S/C21H16ClF3N4OS/c22-15-9-12(26)6-8-16(15)27-17(30)10-31-20-28-18-13-4-2-1-3-11(13)5-7-14(18)19(29-20)21(23,24)25/h1-4,6,8-9H,5,7,10,26H2,(H,27,30)
InChIKeyPFTBZOHUMOUIBA-UHFFFAOYSA-N
XLogP5.23
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1141799
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-[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-[4-(3-nitro-5-phenoxyphenoxy)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3144007
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-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetamide
CID 4994585
N-(2-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810086
N-(4-bromo-2-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 1304646
N-(2-methoxyphenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
CID 3669260

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 1373893) is N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is Nc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)c(Cl)c1.
What is the InChIKey of N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is PFTBZOHUMOUIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4OS/c22-15-9-12(26)6-8-16(15)27-17(30)10-31-20-28-18-13-4-2-1-3-11(13)5-7-14(18)19(29-20)21(23,24)25/h1-4,6,8-9H,5,7,10,26H2,(H,27,30).
What are the key properties of N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 464.90 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1373893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).