2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid

C16H12ClF3N2O3S — CID 71721634

IUPAC2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCn1nc(C(F)(F)F)cc1COc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIInChI=1S/C16H12ClF3N2O3S/c1-22-9(3-13(21-22)16(18,19)20)6-25-10-4-11(17)15-8(2-14(23)24)7-26-12(15)5-10/h3-5,7H,2,6H2,1H3,(H,23,24)
InChIKeyKCTXMQLTCJZSJE-UHFFFAOYSA-N
MW404.80 g/mol
LogP4.51
Rot. Bonds5

About 2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid

2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (PubChem CID 71721634) has the molecular formula C16H12ClF3N2O3S and a molecular weight of 404.80 g/mol. Its IUPAC name is 2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
PubChem CID71721634
Molecular FormulaC16H12ClF3N2O3S
Molecular Weight404.80 g/mol
Exact Mass404.02
IUPAC Name2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
SMILESCn1nc(C(F)(F)F)cc1COc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIInChI=1S/C16H12ClF3N2O3S/c1-22-9(3-13(21-22)16(18,19)20)6-25-10-4-11(17)15-8(2-14(23)24)7-26-12(15)5-10/h3-5,7H,2,6H2,1H3,(H,23,24)
InChIKeyKCTXMQLTCJZSJE-UHFFFAOYSA-N
XLogP4.51
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid (CID 71721634) is 2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is Cn1nc(C(F)(F)F)cc1COc1cc(Cl)c2c(CC(=O)O)csc2c1.
What is the InChIKey of 2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is KCTXMQLTCJZSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3S/c1-22-9(3-13(21-22)16(18,19)20)6-25-10-4-11(17)15-8(2-14(23)24)7-26-12(15)5-10/h3-5,7H,2,6H2,1H3,(H,23,24).
What are the key properties of 2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid?
2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 404.80 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 71721634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).