[2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate

C24H24F3NO3S — CID 155266334

IUPAC[2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC(Oc2ccc3cc(-c4cccnc4)sc3c2)C1(C)C(F)(F)F
InChIInChI=1S/C24H24F3NO3S/c1-14(2)22(29)31-21-9-8-20(23(21,3)24(25,26)27)30-17-7-6-15-11-18(32-19(15)12-17)16-5-4-10-28-13-16/h4-7,10-14,20-21H,8-9H2,1-3H3
InChIKeyOHISMYBNTDDUPZ-UHFFFAOYSA-N
MW463.52 g/mol
LogP6.64
Rot. Bonds5

About [2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate

[2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate (PubChem CID 155266334) has the molecular formula C24H24F3NO3S and a molecular weight of 463.52 g/mol. Its IUPAC name is [2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
PubChem CID155266334
Molecular FormulaC24H24F3NO3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name[2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1CCC(Oc2ccc3cc(-c4cccnc4)sc3c2)C1(C)C(F)(F)F
InChIInChI=1S/C24H24F3NO3S/c1-14(2)22(29)31-21-9-8-20(23(21,3)24(25,26)27)30-17-7-6-15-11-18(32-19(15)12-17)16-5-4-10-28-13-16/h4-7,10-14,20-21H,8-9H2,1-3H3
InChIKeyOHISMYBNTDDUPZ-UHFFFAOYSA-N
XLogP6.64
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate?
The IUPAC name of [2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate (CID 155266334) is [2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate.
What is the SMILES notation for [2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate?
The canonical SMILES for [2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate is CC(C)C(=O)OC1CCC(Oc2ccc3cc(-c4cccnc4)sc3c2)C1(C)C(F)(F)F.
What is the InChIKey of [2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate?
The InChIKey is OHISMYBNTDDUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3S/c1-14(2)22(29)31-21-9-8-20(23(21,3)24(25,26)27)30-17-7-6-15-11-18(32-19(15)12-17)16-5-4-10-28-13-16/h4-7,10-14,20-21H,8-9H2,1-3H3.
What are the key properties of [2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate?
[2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate has a molecular weight of 463.52 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate is sourced from PubChem (CID 155266334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).