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

C24H18F3NO2S — CID 68550758

IUPACmethyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C24H18F3NO2S/c1-14-18-7-4-8-19(20-13-16(9-10-28-20)23(29)30-2)22(18)31-21(14)12-15-5-3-6-17(11-15)24(25,26)27/h3-11,13H,12H2,1-2H3
InChIKeyFDXITHGLRXXXQK-UHFFFAOYSA-N
MW441.47 g/mol
LogP6.67
Rot. Bonds4

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

methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate (PubChem CID 68550758) has the molecular formula C24H18F3NO2S and a molecular weight of 441.47 g/mol. Its IUPAC name is methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
PubChem CID68550758
Molecular FormulaC24H18F3NO2S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Namemethyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C24H18F3NO2S/c1-14-18-7-4-8-19(20-13-16(9-10-28-20)23(29)30-2)22(18)31-21(14)12-15-5-3-6-17(11-15)24(25,26)27/h3-11,13H,12H2,1-2H3
InChIKeyFDXITHGLRXXXQK-UHFFFAOYSA-N
XLogP6.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(hydroxymethyl)-3-methyl-1-benzothiophen-7-yl]pyridine-4-carboxylate
CID 67185811
N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194046
methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate
CID 167646102
3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59194094
methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate
CID 174214827
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163
2-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 67079639
methyl 3-[[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoylamino]benzoate
CID 58920993
N-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 43836442
2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 126561129
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate (CID 68550758) is methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cccc3c(C)c(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The InChIKey is FDXITHGLRXXXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2S/c1-14-18-7-4-8-19(20-13-16(9-10-28-20)23(29)30-2)22(18)31-21(14)12-15-5-3-6-17(11-15)24(25,26)27/h3-11,13H,12H2,1-2H3.
What are the key properties of methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate is sourced from PubChem (CID 68550758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).