2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile

C21H16F3NOS — CID 18513172

IUPAC2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile
SMILESCOc1ccc2sc(Cc3cccc(C(F)(F)F)c3)c(C3CC3C#N)c2c1
InChIInChI=1S/C21H16F3NOS/c1-26-15-5-6-18-17(10-15)20(16-9-13(16)11-25)19(27-18)8-12-3-2-4-14(7-12)21(22,23)24/h2-7,10,13,16H,8-9H2,1H3
InChIKeyBTKYMHMDEYTWRB-UHFFFAOYSA-N
MW387.43 g/mol
LogP6.15
Rot. Bonds4

About 2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile

2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile (PubChem CID 18513172) has the molecular formula C21H16F3NOS and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile
PubChem CID18513172
Molecular FormulaC21H16F3NOS
Molecular Weight387.43 g/mol
Exact Mass387.09
IUPAC Name2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile
SMILESCOc1ccc2sc(Cc3cccc(C(F)(F)F)c3)c(C3CC3C#N)c2c1
InChIInChI=1S/C21H16F3NOS/c1-26-15-5-6-18-17(10-15)20(16-9-13(16)11-25)19(27-18)8-12-3-2-4-14(7-12)21(22,23)24/h2-7,10,13,16H,8-9H2,1H3
InChIKeyBTKYMHMDEYTWRB-UHFFFAOYSA-N
XLogP6.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.43
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile (CID 18513172) is 2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile is COc1ccc2sc(Cc3cccc(C(F)(F)F)c3)c(C3CC3C#N)c2c1.
What is the InChIKey of 2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile?
The InChIKey is BTKYMHMDEYTWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NOS/c1-26-15-5-6-18-17(10-15)20(16-9-13(16)11-25)19(27-18)8-12-3-2-4-14(7-12)21(22,23)24/h2-7,10,13,16H,8-9H2,1H3.
What are the key properties of 2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile?
2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 387.43 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 18513172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).