methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate

C23H16F3NO2S — CID 67188547

IUPACmethyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H16F3NO2S/c1-29-22(28)16-8-9-27-20(13-16)19-7-3-5-15-12-18(30-21(15)19)11-14-4-2-6-17(10-14)23(24,25)26/h2-10,12-13H,11H2,1H3
InChIKeyRMLOUMJCVIZOPQ-UHFFFAOYSA-N
MW427.45 g/mol
LogP6.36
Rot. Bonds4

About methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate

methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate (PubChem CID 67188547) has the molecular formula C23H16F3NO2S and a molecular weight of 427.45 g/mol. Its IUPAC name is methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
PubChem CID67188547
Molecular FormulaC23H16F3NO2S
Molecular Weight427.45 g/mol
Exact Mass427.09
IUPAC Namemethyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C23H16F3NO2S/c1-29-22(28)16-8-9-27-20(13-16)19-7-3-5-15-12-18(30-21(15)19)11-14-4-2-6-17(10-14)23(24,25)26/h2-10,12-13H,11H2,1H3
InChIKeyRMLOUMJCVIZOPQ-UHFFFAOYSA-N
XLogP6.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl [1]benzothiolo[2,3-c]pyridine-3-carboxylate
CID 4713458
Methyl 3-(3-pyridinyl)-6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylate
CID 5238869
Methyl 3-phenyl-6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylate
CID 1480204
Methyl 3-(2-pyridinyl)-6-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylate
CID 1486478
Methyl 4-(3-fluorophenyl)thieno[2,3-c]pyridine-2-carboxylate
CID 49830796
Methyl benzothieno[2,3-c]pyridine-3-carboxylate
CID 13851858
2-Benzo[b]thiophen-2-yl-nicotinic acid methylester
CID 46228238
5-Ethoxycarbonyl-2-(4-fluorophenyl)-3-(pyridin-4-yl)thiophene
CID 21988507
Methyl 3-[5-(4-fluorophenyl)-2-(4-hydroxybut-1-ynyl)-4-pyridin-4-ylthiophen-3-yl]benzoate
CID 118903757
Methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2323069
Propyl [1]benzothiolo[2,3-c]pyridine-3-carboxylate
CID 15634372
Ethyl 2-amino-5-(4-pyridin-4-ylphenyl)-4-[3-(trifluoromethyl)phenyl]thiophene-3-carboxylate
CID 44456728

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate (CID 67188547) is methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The InChIKey is RMLOUMJCVIZOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO2S/c1-29-22(28)16-8-9-27-20(13-16)19-7-3-5-15-12-18(30-21(15)19)11-14-4-2-6-17(10-14)23(24,25)26/h2-10,12-13H,11H2,1H3.
What are the key properties of methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate has a molecular weight of 427.45 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate is sourced from PubChem (CID 67188547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).