1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone

C17H14F3N3O3S — CID 2223305

IUPAC1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)15-12-6-1-2-7-13(12)21-16(22-15)27-9-14(24)10-4-3-5-11(8-10)23(25)26/h3-5,8H,1-2,6-7,9H2
InChIKeyCQORCZNDNWFRTH-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.26
Rot. Bonds5

About 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone

1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone (PubChem CID 2223305) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone
PubChem CID2223305
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N3O3S/c18-17(19,20)15-12-6-1-2-7-13(12)21-16(22-15)27-9-14(24)10-4-3-5-11(8-10)23(25)26/h3-5,8H,1-2,6-7,9H2
InChIKeyCQORCZNDNWFRTH-UHFFFAOYSA-N
XLogP4.26
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
2-[(4-Methyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone
CID 967267
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
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 592661
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
2-{[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-phenylethan-1-one
CID 935313
1-Phenyl-2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}ethan-1-one
CID 1260994
2-{[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2301940
1-Phenyl-2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydro-2-quinazolinyl]thio}ethanone
CID 2964519
(Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one
CID 139647995

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone (CID 2223305) is 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCCC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone?
The InChIKey is CQORCZNDNWFRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c18-17(19,20)15-12-6-1-2-7-13(12)21-16(22-15)27-9-14(24)10-4-3-5-11(8-10)23(25)26/h3-5,8H,1-2,6-7,9H2.
What are the key properties of 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone?
1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone has a molecular weight of 397.38 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2223305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).