1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone

C22H16F3N3OS2 — CID 4026124

IUPAC1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H16F3N3OS2/c23-22(24,25)20-13-6-5-7-14(13)26-21(27-20)30-12-19(29)28-15-8-1-3-10-17(15)31-18-11-4-2-9-16(18)28/h1-4,8-11H,5-7,12H2
InChIKeyYQBOOLCPYHIFIW-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.91
Rot. Bonds3

About 1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone

1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone (PubChem CID 4026124) has the molecular formula C22H16F3N3OS2 and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone
PubChem CID4026124
Molecular FormulaC22H16F3N3OS2
Molecular Weight459.52 g/mol
Exact Mass459.07
IUPAC Name1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C22H16F3N3OS2/c23-22(24,25)20-13-6-5-7-14(13)26-21(27-20)30-12-19(29)28-15-8-1-3-10-17(15)31-18-11-4-2-9-16(18)28/h1-4,8-11H,5-7,12H2
InChIKeyYQBOOLCPYHIFIW-UHFFFAOYSA-N
XLogP5.91
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
CID 3669260
methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2964579
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 40663175
2-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 126391000
2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 3527281
1-phenothiazin-10-yl-2-quinoxalin-2-ylsulfanylethanone
CID 20788144
1-phenothiazin-10-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 55737674
1-phenothiazin-10-yl-2-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3161714
2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 16765235
1-phenothiazin-10-yl-2-pyrrolidin-1-ium-1-ylethanone
CID 6955810
2-[(7-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 3197571
3-methyl-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 2624307

Frequently Asked Questions

What is the IUPAC name of 1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone (CID 4026124) is 1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone?
The InChIKey is YQBOOLCPYHIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS2/c23-22(24,25)20-13-6-5-7-14(13)26-21(27-20)30-12-19(29)28-15-8-1-3-10-17(15)31-18-11-4-2-9-16(18)28/h1-4,8-11H,5-7,12H2.
What are the key properties of 1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone?
1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone has a molecular weight of 459.52 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenothiazin-10-yl-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4026124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).