2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid

C30H26Cl2N2O3S — CID 57443371

IUPAC2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(CC(=O)O)csc2c1
InChIInChI=1S/C30H26Cl2N2O3S/c1-17(2)24-14-33-34(30-25(31)5-4-6-26(30)32)27(24)15-37-21-8-10-22(18(3)11-21)19-7-9-23-20(13-29(35)36)16-38-28(23)12-19/h4-12,14,16-17H,13,15H2,1-3H3,(H,35,36)
InChIKeyZVTMCCMWIABUFY-UHFFFAOYSA-N
MW565.52 g/mol
LogP8.70
Rot. Bonds8

About 2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid

2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid (PubChem CID 57443371) has the molecular formula C30H26Cl2N2O3S and a molecular weight of 565.52 g/mol. Its IUPAC name is 2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid
PubChem CID57443371
Molecular FormulaC30H26Cl2N2O3S
Molecular Weight565.52 g/mol
Exact Mass564.10
IUPAC Name2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(CC(=O)O)csc2c1
InChIInChI=1S/C30H26Cl2N2O3S/c1-17(2)24-14-33-34(30-25(31)5-4-6-26(30)32)27(24)15-37-21-8-10-22(18(3)11-21)19-7-9-23-20(13-29(35)36)16-38-28(23)12-19/h4-12,14,16-17H,13,15H2,1-3H3,(H,35,36)
InChIKeyZVTMCCMWIABUFY-UHFFFAOYSA-N
XLogP8.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
CID 24780373
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
6-[4-[[4-Cyclopropyl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
CID 67528835
6-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid
CID 67528868
5-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]thiophene-2-carboxylic acid
CID 24780510
3-(1-{4-[2-(2,6-Dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-1-methyl-ethylsulfanyl)-benzoic acid methyl ester
CID 57473613
3-(1-{4-[2-(2,6-Dichloro-phenyl)-4-isopropyl-2H-pyrazol-3-ylmethoxy]-2-methyl-phenyl}-1-methyl-ethylsulfanyl)-benzoic acid
CID 57473614
3-[1-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethylsulfanyl]benzoic acid
CID 57931274
4-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]benzoic acid
CID 57931275
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
2-[3-[2-[4-[[1-(2,6-Dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-2-ylsulfanyl]phenyl]acetic acid
CID 67527654

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid (CID 57443371) is 2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(CC(=O)O)csc2c1.
What is the InChIKey of 2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is ZVTMCCMWIABUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O3S/c1-17(2)24-14-33-34(30-25(31)5-4-6-26(30)32)27(24)15-37-21-8-10-22(18(3)11-21)19-7-9-23-20(13-29(35)36)16-38-28(23)12-19/h4-12,14,16-17H,13,15H2,1-3H3,(H,35,36).
What are the key properties of 2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid?
2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 565.52 g/mol, XLogP of 8.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 57443371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).