5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C18H16F3N3O2S — CID 71890843

IUPAC5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(-c2ccnc(OCC(F)(F)F)c2)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)9-26-13-8-10(6-7-22-13)15-23-16(25)14-11-4-2-1-3-5-12(11)27-17(14)24-15/h6-8H,1-5,9H2,(H,23,24,25)
InChIKeyCPUPRTWJTNMHDM-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.26
Rot. Bonds3

About 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 71890843) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID71890843
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESO=c1[nH]c(-c2ccnc(OCC(F)(F)F)c2)nc2sc3c(c12)CCCCC3
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)9-26-13-8-10(6-7-22-13)15-23-16(25)14-11-4-2-1-3-5-12(11)27-17(14)24-15/h6-8H,1-5,9H2,(H,23,24,25)
InChIKeyCPUPRTWJTNMHDM-UHFFFAOYSA-N
XLogP4.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1015929
2-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 703281
2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 624915
2-[4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenoxy]acetonitrile
CID 5112759
2-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126267230
2-[4-[(4-methylphenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268602
2-[2-methoxy-4-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)phenoxy]acetamide
CID 126000711
10-(4-methoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 11702125
5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 126001325
2-[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 19587884

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 71890843) is 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is O=c1[nH]c(-c2ccnc(OCC(F)(F)F)c2)nc2sc3c(c12)CCCCC3.
What is the InChIKey of 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is CPUPRTWJTNMHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c19-18(20,21)9-26-13-8-10(6-7-22-13)15-23-16(25)14-11-4-2-1-3-5-12(11)27-17(14)24-15/h6-8H,1-5,9H2,(H,23,24,25).
What are the key properties of 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 395.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 71890843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).