(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione

C15H12F3N3O2S — CID 26433456

IUPAC(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
SMILESCc1cc(C(F)(F)F)nc2sc3c(c12)NC(=O)[C@@H]1CCCN1C3=O
InChIInChI=1S/C15H12F3N3O2S/c1-6-5-8(15(16,17)18)19-13-9(6)10-11(24-13)14(23)21-4-2-3-7(21)12(22)20-10/h5,7H,2-4H2,1H3,(H,20,22)/t7-/m0/s1
InChIKeyWBCWFXXKSDDBFS-ZETCQYMHSA-N
MW355.34 g/mol
LogP3.18
Rot. Bonds

About (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione

(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione (PubChem CID 26433456) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione.

Molecular Properties

Compound Name(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
PubChem CID26433456
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
SMILESCc1cc(C(F)(F)F)nc2sc3c(c12)NC(=O)[C@@H]1CCCN1C3=O
InChIInChI=1S/C15H12F3N3O2S/c1-6-5-8(15(16,17)18)19-13-9(6)10-11(24-13)14(23)21-4-2-3-7(21)12(22)20-10/h5,7H,2-4H2,1H3,(H,20,22)/t7-/m0/s1
InChIKeyWBCWFXXKSDDBFS-ZETCQYMHSA-N
XLogP3.18
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione with MolForge

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Related Compounds

(7S)-14-methyl-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26415405
6-methyl-12-thia-6,10,15,21-tetrazapentacyclo[11.8.0.02,11.04,9.015,19]henicosa-1(13),2(11),3,9-tetraene-14,20-dione
CID 71834939
(7R)-12-amino-2,8-dioxo-14,16-dithia-3,9-diazatetracyclo[8.6.0.03,7.011,15]hexadeca-1(10),11(15),12-triene-13-carbonitrile
CID 57149708
(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 1000469
(10R)-2,9-dioxo-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-4-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),5-diene-6-carboxamide
CID 57149665
[3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 99934587
(7S)-13-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione
CID 102345440
(3aS,7aS)-2-[4-methyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98222588
4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 4766350
4-(1-ethylsulfonylpiperidin-4-yl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499811
3-amino-N-cyclopropyl-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 4778662
1-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;propane
CID 143528648

Frequently Asked Questions

What is the IUPAC name of (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione?
The IUPAC name of (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione (CID 26433456) is (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione.
What is the SMILES notation for (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione?
The canonical SMILES for (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione is Cc1cc(C(F)(F)F)nc2sc3c(c12)NC(=O)[C@@H]1CCCN1C3=O.
What is the InChIKey of (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione?
The InChIKey is WBCWFXXKSDDBFS-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-6-5-8(15(16,17)18)19-13-9(6)10-11(24-13)14(23)21-4-2-3-7(21)12(22)20-10/h5,7H,2-4H2,1H3,(H,20,22)/t7-/m0/s1.
What are the key properties of (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione?
(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione has a molecular weight of 355.34 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione is sourced from PubChem (CID 26433456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).