2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid

C27H21Cl2N3O3S — CID 68535145

IUPAC2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C27H21Cl2N3O3S/c1-15(2)25-22(32(31-30-25)26-20(28)4-3-5-21(26)29)14-35-19-10-8-16(9-11-19)23-12-17-6-7-18(27(33)34)13-24(17)36-23/h3-13,15H,14H2,1-2H3,(H,33,34)
InChIKeyQMJLJPJLWJGLKJ-UHFFFAOYSA-N
MW538.46 g/mol
LogP7.86
Rot. Bonds7

About 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid

2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid (PubChem CID 68535145) has the molecular formula C27H21Cl2N3O3S and a molecular weight of 538.46 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid
PubChem CID68535145
Molecular FormulaC27H21Cl2N3O3S
Molecular Weight538.46 g/mol
Exact Mass537.07
IUPAC Name2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid
SMILESCC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cc3ccc(C(=O)O)cc3s2)cc1
InChIInChI=1S/C27H21Cl2N3O3S/c1-15(2)25-22(32(31-30-25)26-20(28)4-3-5-21(26)29)14-35-19-10-8-16(9-11-19)23-12-17-6-7-18(27(33)34)13-24(17)36-23/h3-13,15H,14H2,1-2H3,(H,33,34)
InChIKeyQMJLJPJLWJGLKJ-UHFFFAOYSA-N
XLogP7.86
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 57.86
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-propan-2-yltriazol-4-yl]methoxy]-2-fluorophenyl]benzoic acid
CID 68531941
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
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-(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'-[3-(2,6-Dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-2'-methyl-biphenyl-4-carboxylic Acid
CID 57652743
2-[6-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-2-methyl-1-benzothiophen-3-yl]acetic acid
CID 57931279
3-(1-{4-[3-(2,6-Dichloro-phenyl)-5-isopropyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-phenyl}-ethylsulfanyl)-benzoic acid methyl ester
CID 66704117

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid (CID 68535145) is 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid is CC(C)c1nnn(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cc3ccc(C(=O)O)cc3s2)cc1.
What is the InChIKey of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid?
The InChIKey is QMJLJPJLWJGLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O3S/c1-15(2)25-22(32(31-30-25)26-20(28)4-3-5-21(26)29)14-35-19-10-8-16(9-11-19)23-12-17-6-7-18(27(33)34)13-24(17)36-23/h3-13,15H,14H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid?
2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid has a molecular weight of 538.46 g/mol, XLogP of 7.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]phenyl]-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 68535145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).