[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate

C24H24F3NO2S — CID 90281853

IUPAC[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate
SMILESCc1ccc(-c2c(OC(=O)CCCC(F)(F)F)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C24H24F3NO2S/c1-14-9-11-16(12-10-14)20-21-17-6-3-4-7-18(17)31-23(21)28-15(2)22(20)30-19(29)8-5-13-24(25,26)27/h9-12H,3-8,13H2,1-2H3
InChIKeyLLNLYGNEFSUBDS-UHFFFAOYSA-N
MW447.52 g/mol
LogP7.10
Rot. Bonds5

About [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate

[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate (PubChem CID 90281853) has the molecular formula C24H24F3NO2S and a molecular weight of 447.52 g/mol. Its IUPAC name is [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate
PubChem CID90281853
Molecular FormulaC24H24F3NO2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate
SMILESCc1ccc(-c2c(OC(=O)CCCC(F)(F)F)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C24H24F3NO2S/c1-14-9-11-16(12-10-14)20-21-17-6-3-4-7-18(17)31-23(21)28-15(2)22(20)30-19(29)8-5-13-24(25,26)27/h9-12H,3-8,13H2,1-2H3
InChIKeyLLNLYGNEFSUBDS-UHFFFAOYSA-N
XLogP7.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate (CID 90281853) is [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate.
What is the SMILES notation for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate is Cc1ccc(-c2c(OC(=O)CCCC(F)(F)F)c(C)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate?
The InChIKey is LLNLYGNEFSUBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO2S/c1-14-9-11-16(12-10-14)20-21-17-6-3-4-7-18(17)31-23(21)28-15(2)22(20)30-19(29)8-5-13-24(25,26)27/h9-12H,3-8,13H2,1-2H3.
What are the key properties of [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate?
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate has a molecular weight of 447.52 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoropentanoate is sourced from PubChem (CID 90281853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).