3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid

C23H17ClO2S — CID 22387878

IUPAC3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid
SMILESCc1sc2ccc(C(=O)O)cc2c1Cc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C23H17ClO2S/c1-14-19(20-12-18(23(25)26)9-10-22(20)27-14)11-17-8-7-16(13-21(17)24)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,25,26)
InChIKeyHIMUNEOUDACLDI-UHFFFAOYSA-N
MW392.91 g/mol
LogP6.82
Rot. Bonds4

About 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid

3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid (PubChem CID 22387878) has the molecular formula C23H17ClO2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid
PubChem CID22387878
Molecular FormulaC23H17ClO2S
Molecular Weight392.91 g/mol
Exact Mass392.06
IUPAC Name3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid
SMILESCc1sc2ccc(C(=O)O)cc2c1Cc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C23H17ClO2S/c1-14-19(20-12-18(23(25)26)9-10-22(20)27-14)11-17-8-7-16(13-21(17)24)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,25,26)
InChIKeyHIMUNEOUDACLDI-UHFFFAOYSA-N
XLogP6.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(benzenesulfonyl)-3-[(2,4-dichlorophenyl)methyl]-2-methyl-1-benzothiophene-5-carboxamide
CID 22388469
2,3-dimethyl-1-benzothiophene-5-carboxylic acid
CID 130925485
N-(benzenesulfonyl)-3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzofuran-5-carboxamide
CID 22387985
3-bromo-2-methyl-1-benzothiophene-5-carboxylic acid;ethane
CID 168954925
dibenzothiophene-2,8-dicarboxylic acid
CID 4739374
11-[(2-chloro-4-phenylphenyl)methyl]-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 163589560
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-chloro-4-(quinolin-4-ylmethyl)benzoic acid
CID 81294252
2-(3-chloro-4-methylphenyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470328
4-butyl-3-chlorobenzoic acid
CID 90111981
3-(3-chloro-4-phenylphenyl)benzoic acid
CID 68550089

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid (CID 22387878) is 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid is Cc1sc2ccc(C(=O)O)cc2c1Cc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid?
The InChIKey is HIMUNEOUDACLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO2S/c1-14-19(20-12-18(23(25)26)9-10-22(20)27-14)11-17-8-7-16(13-21(17)24)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,25,26).
What are the key properties of 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid?
3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid has a molecular weight of 392.91 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-phenylphenyl)methyl]-2-methyl-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 22387878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).