2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile

C27H15F3N4O3S — CID 3942299

IUPAC2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1)C(=O)c1ccccc1
InChIInChI=1S/C27H15F3N4O3S/c28-27(29,30)24-15-21(18-7-3-1-4-8-18)32-26(33-24)38-23-12-11-17(14-22(23)34(36)37)13-20(16-31)25(35)19-9-5-2-6-10-19/h1-15H
InChIKeyYMYGOILUYADRNQ-UHFFFAOYSA-N
MW532.50 g/mol
LogP7.01
Rot. Bonds7

About 2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile

2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile (PubChem CID 3942299) has the molecular formula C27H15F3N4O3S and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile
PubChem CID3942299
Molecular FormulaC27H15F3N4O3S
Molecular Weight532.50 g/mol
Exact Mass532.08
IUPAC Name2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1)C(=O)c1ccccc1
InChIInChI=1S/C27H15F3N4O3S/c28-27(29,30)24-15-21(18-7-3-1-4-8-18)32-26(33-24)38-23-12-11-17(14-22(23)34(36)37)13-20(16-31)25(35)19-9-5-2-6-10-19/h1-15H
InChIKeyYMYGOILUYADRNQ-UHFFFAOYSA-N
XLogP7.01
TPSA109.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2228117
4-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-3-nitrobenzaldehyde
CID 894093
1-(3-Nitrophenyl)-2-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}ethanone
CID 1261022
2-[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone
CID 2237362
5-Nitro-2-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}benzaldehyde
CID 1280232
3-Nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde
CID 1296183
1-(3-Nitrophenyl)-2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl}ethanone
CID 2223305
3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde
CID 3582519
3-(3-Nitro-4-pyrimidin-2-ylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3621783
1-(4-Fluorophenyl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]butane-1,3-dione
CID 3656961
3-Nitro-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]benzaldehyde
CID 4354895

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile (CID 3942299) is 2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile is N#CC(=Cc1ccc(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile?
The InChIKey is YMYGOILUYADRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15F3N4O3S/c28-27(29,30)24-15-21(18-7-3-1-4-8-18)32-26(33-24)38-23-12-11-17(14-22(23)34(36)37)13-20(16-31)25(35)19-9-5-2-6-10-19/h1-15H.
What are the key properties of 2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile?
2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile has a molecular weight of 532.50 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile is sourced from PubChem (CID 3942299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).