6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid

C28H21Cl2N3O3S — CID 68530183

IUPAC6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)csc2c1
InChIInChI=1S/C28H21Cl2N3O3S/c1-15-11-18(8-10-19(15)17-7-9-20-21(28(34)35)14-37-25(20)12-17)36-13-24-26(16-5-6-16)31-32-33(24)27-22(29)3-2-4-23(27)30/h2-4,7-12,14,16H,5-6,13H2,1H3,(H,34,35)
InChIKeyVJSVNXZHQSLDCJ-UHFFFAOYSA-N
MW550.47 g/mol
LogP7.92
Rot. Bonds7

About 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid

6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid (PubChem CID 68530183) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
PubChem CID68530183
Molecular FormulaC28H21Cl2N3O3S
Molecular Weight550.47 g/mol
Exact Mass549.07
IUPAC Name6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)csc2c1
InChIInChI=1S/C28H21Cl2N3O3S/c1-15-11-18(8-10-19(15)17-7-9-20-21(28(34)35)14-37-25(20)12-17)36-13-24-26(16-5-6-16)31-32-33(24)27-22(29)3-2-4-23(27)30/h2-4,7-12,14,16H,5-6,13H2,1H3,(H,34,35)
InChIKeyVJSVNXZHQSLDCJ-UHFFFAOYSA-N
XLogP7.92
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-{4-[3-(2,6-Dichloro-phenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-3-carboxylic acid methyl ester
CID 57652733
6-{4-[3-(2,6-Dichloro-phenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophene-3-carboxylic Acid
CID 57652734
4-[4-[[3-(2,6-Dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]benzoic acid
CID 68530024
6-[2-Methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
CID 68532364
6-[4-[[3-(2,6-Dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
CID 68536357
4-[4-[[3-(2,6-Dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-(trifluoromethyl)phenyl]benzoic acid
CID 68536415
6-[4-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
CID 68536505
(6-{4-[2-(2,6-Dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-benzo[b]thiophen-3-yl)-acetic acid
CID 57443371
4-(1-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-ethylsulfanyl)-benzoic Acid
CID 57652730
3-[(E)-2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]ethenyl]benzoic acid
CID 57652732
3-(1-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-ethylsulfanyl)-benzoic Acid
CID 57652740
4-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy-]-2-methyl-phenylethynyl}-benzoic Acid
CID 57652742

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid (CID 68530183) is 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid is Cc1cc(OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)csc2c1.
What is the InChIKey of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
The InChIKey is VJSVNXZHQSLDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c1-15-11-18(8-10-19(15)17-7-9-20-21(28(34)35)14-37-25(20)12-17)36-13-24-26(16-5-6-16)31-32-33(24)27-22(29)3-2-4-23(27)30/h2-4,7-12,14,16H,5-6,13H2,1H3,(H,34,35).
What are the key properties of 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid?
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid has a molecular weight of 550.47 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 68530183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).