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

C25H26F3NO2S — CID 66603347

IUPAC[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate
SMILESCc1ccc(-c2c(OC(=O)C(C)CCC(F)(F)F)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C25H26F3NO2S/c1-14-8-10-17(11-9-14)20-21-18-6-4-5-7-19(18)32-23(21)29-16(3)22(20)31-24(30)15(2)12-13-25(26,27)28/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeyGUHYTGBSGMHQBO-UHFFFAOYSA-N
MW461.55 g/mol
LogP7.34
Rot. Bonds5

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

[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate (PubChem CID 66603347) has the molecular formula C25H26F3NO2S and a molecular weight of 461.55 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-trifluoro-2-methylpentanoate.

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-trifluoro-2-methylpentanoate
PubChem CID66603347
Molecular FormulaC25H26F3NO2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate
SMILESCc1ccc(-c2c(OC(=O)C(C)CCC(F)(F)F)c(C)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C25H26F3NO2S/c1-14-8-10-17(11-9-14)20-21-18-6-4-5-7-19(18)32-23(21)29-16(3)22(20)31-24(30)15(2)12-13-25(26,27)28/h8-11,15H,4-7,12-13H2,1-3H3
InChIKeyGUHYTGBSGMHQBO-UHFFFAOYSA-N
XLogP7.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate with MolForge

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Related Compounds

2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365
4-methoxy-2-[10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]butanoic acid
CID 66597514
2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 152611768
azane;[11-methyl-13-(4-methylphenyl)-8-thia-4,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl] pentanoate
CID 66785168
2-methoxyethyl 2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-3-carboxylate
CID 8966730
2-[4-(4-aminophenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67637288
N-(4-fluorophenyl)-10-methyl-12-(4-methylphenyl)-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-11-carboxamide
CID 2458778
2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
5-[10-methyl-12-[4-(trifluoromethyl)phenyl]-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-11-yl]pentanoic acid
CID 90281851
2-[(2-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)sulfanyl]benzoic acid
CID 4792888
(1S)-1-[4-(2-fluoro-4-methylphenyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 67890945

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-trifluoro-2-methylpentanoate?
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-trifluoro-2-methylpentanoate (CID 66603347) is [2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate.
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-trifluoro-2-methylpentanoate?
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-trifluoro-2-methylpentanoate is Cc1ccc(-c2c(OC(=O)C(C)CCC(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-trifluoro-2-methylpentanoate?
The InChIKey is GUHYTGBSGMHQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO2S/c1-14-8-10-17(11-9-14)20-21-18-6-4-5-7-19(18)32-23(21)29-16(3)22(20)31-24(30)15(2)12-13-25(26,27)28/h8-11,15H,4-7,12-13H2,1-3H3.
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-trifluoro-2-methylpentanoate?
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate has a molecular weight of 461.55 g/mol, XLogP of 7.34, 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-trifluoro-2-methylpentanoate is sourced from PubChem (CID 66603347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).