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

C25H26F3NO2S — CID 141407627

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

methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate (PubChem CID 141407627) has the molecular formula C25H26F3NO2S and a molecular weight of 461.55 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate
• PubChem CID: 141407627
• Molecular Formula: C25H26F3NO2S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.16
• IUPAC Name: methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate
• SMILES: CCCC(C(=O)OC)c1c(C)nc2sc3c(c2c1-c1c(C)cc(F)c(F)c1F)CCCC3
• InChI: InChI=1S/C25H26F3NO2S/c1-5-8-15(25(30)31-4)19-13(3)29-24-20(14-9-6-7-10-17(14)32-24)21(19)18-12(2)11-16(26)22(27)23(18)28/h11,15H,5-10H2,1-4H3
• InChIKey: NXUBUDAYTQRAOY-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 39.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate?

The IUPAC name of methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate (CID 141407627) is methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate.

What is the SMILES notation for methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate?

The canonical SMILES for methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate is CCCC(C(=O)OC)c1c(C)nc2sc3c(c2c1-c1c(C)cc(F)c(F)c1F)CCCC3.

What is the InChIKey of methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate?

The InChIKey is NXUBUDAYTQRAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO2S/c1-5-8-15(25(30)31-4)19-13(3)29-24-20(14-9-6-7-10-17(14)32-24)21(19)18-12(2)11-16(26)22(27)23(18)28/h11,15H,5-10H2,1-4H3.

What are the key properties of methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate?

methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate has a molecular weight of 461.55 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-methyl-4-(2,3,4-trifluoro-6-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoate is sourced from PubChem (CID 141407627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).