2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid

C18H12Cl2F3NO3S — CID 162668091

IUPAC2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid
SMILESCc1nc(C(F)(F)F)ccc1COc1cc(Cl)c2cc(CC(=O)O)sc2c1Cl
InChIInChI=1S/C18H12Cl2F3NO3S/c1-8-9(2-3-14(24-8)18(21,22)23)7-27-13-6-12(19)11-4-10(5-15(25)26)28-17(11)16(13)20/h2-4,6H,5,7H2,1H3,(H,25,26)
InChIKeyRWBDAOBCFDZDSF-UHFFFAOYSA-N
MW450.27 g/mol
LogP6.14
Rot. Bonds5

About 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid

2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid (PubChem CID 162668091) has the molecular formula C18H12Cl2F3NO3S and a molecular weight of 450.27 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid
PubChem CID162668091
Molecular FormulaC18H12Cl2F3NO3S
Molecular Weight450.27 g/mol
Exact Mass448.99
IUPAC Name2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid
SMILESCc1nc(C(F)(F)F)ccc1COc1cc(Cl)c2cc(CC(=O)O)sc2c1Cl
InChIInChI=1S/C18H12Cl2F3NO3S/c1-8-9(2-3-14(24-8)18(21,22)23)7-27-13-6-12(19)11-4-10(5-15(25)26)28-17(11)16(13)20/h2-4,6H,5,7H2,1H3,(H,25,26)
InChIKeyRWBDAOBCFDZDSF-UHFFFAOYSA-N
XLogP6.14
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.27
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid with MolForge

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Related Compounds

US11312709, Example 8
CID 139369860
US11312709, Example 4b
CID 139386404
US11312709, Example 5b
CID 139386405
US11312709, Example 4a
CID 139386578
US11312709, Example 2a
CID 139386579
US11312709, Example 3a
CID 153332323
US11312709, Example 3b
CID 156086975
US11312709, Example 2b
CID 139370016
US11312709, Example 5a
CID 139386580
(4-Chloro-6-((2,6-dimethylpyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetic acid
CID 71677821
Methyl(4-chloro-6-((2-methyl-6-(trifluoromethyl)pyridin-3-yl)methoxy)-1-benzothiophen-3-yl)acetate
CID 71721632
Goat-IN-1
CID 89767718

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid?
The IUPAC name of 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid (CID 162668091) is 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid?
The canonical SMILES for 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid is Cc1nc(C(F)(F)F)ccc1COc1cc(Cl)c2cc(CC(=O)O)sc2c1Cl.
What is the InChIKey of 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid?
The InChIKey is RWBDAOBCFDZDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3NO3S/c1-8-9(2-3-14(24-8)18(21,22)23)7-27-13-6-12(19)11-4-10(5-15(25)26)28-17(11)16(13)20/h2-4,6H,5,7H2,1H3,(H,25,26).
What are the key properties of 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid?
2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid has a molecular weight of 450.27 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dichloro-6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzothiophen-2-yl]acetic acid is sourced from PubChem (CID 162668091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).