N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

C23H20F3N3OS — CID 3143970

IUPACN-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)c1ccccc1
InChIInChI=1S/C23H20F3N3OS/c1-14(15-7-3-2-4-8-15)27-19(30)13-31-22-28-20-17-10-6-5-9-16(17)11-12-18(20)21(29-22)23(24,25)26/h2-10,14H,11-13H2,1H3,(H,27,30)
InChIKeyIVWSKJSGLUWAKD-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.23
Rot. Bonds5

About N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 3143970) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID3143970
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)c1ccccc1
InChIInChI=1S/C23H20F3N3OS/c1-14(15-7-3-2-4-8-15)27-19(30)13-31-22-28-20-17-10-6-5-9-16(17)11-12-18(20)21(29-22)23(24,25)26/h2-10,14H,11-13H2,1H3,(H,27,30)
InChIKeyIVWSKJSGLUWAKD-UHFFFAOYSA-N
XLogP5.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 2914369
N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-(propylsulfanyl)acetamide
CID 3706035
N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 993299
N-(2-phenylethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2562985
N-(3-Cyano-4-ethyl-5-methyl-thiophen-2-yl)-2-(4-trifluoromethyl-5,6-dihydro-benzo[h]quinazolin-2-ylsulfanyl)-acetamide
CID 3143956
N-benzyl-N-methyl-2-{[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl}acetamide
CID 3143959
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-pyrazolyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]thio]acetamide
CID 3143992
2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3144676
N-[3-(diethylamino)propyl]-2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 3144678
N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-(isopropylsulfanyl)acetamide
CID 1479381
(4-Trifluoromethyl-5,6-dihydro-benzo[h]quinazolin-2-ylsulfanyl)-acetic acid
CID 801644
N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 993300

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 3143970) is N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is CC(NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)c1ccccc1.
What is the InChIKey of N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is IVWSKJSGLUWAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c1-14(15-7-3-2-4-8-15)27-19(30)13-31-22-28-20-17-10-6-5-9-16(17)11-12-18(20)21(29-22)23(24,25)26/h2-10,14H,11-13H2,1H3,(H,27,30).
What are the key properties of N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 443.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3143970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).