2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid

C23H14O2S — CID 118078429

IUPAC2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccccc2)c1-c1ccc2sccc2c1
InChIInChI=1S/C23H14O2S/c24-23(25)20-8-4-7-17(10-9-16-5-2-1-3-6-16)22(20)19-11-12-21-18(15-19)13-14-26-21/h1-8,11-15H,(H,24,25)
InChIKeyPOOHNJWALQWPRA-UHFFFAOYSA-N
MW354.43 g/mol
LogP5.67
Rot. Bonds2

About 2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid

2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid (PubChem CID 118078429) has the molecular formula C23H14O2S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid
PubChem CID118078429
Molecular FormulaC23H14O2S
Molecular Weight354.43 g/mol
Exact Mass354.07
IUPAC Name2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccccc2)c1-c1ccc2sccc2c1
InChIInChI=1S/C23H14O2S/c24-23(25)20-8-4-7-17(10-9-16-5-2-1-3-6-16)22(20)19-11-12-21-18(15-19)13-14-26-21/h1-8,11-15H,(H,24,25)
InChIKeyPOOHNJWALQWPRA-UHFFFAOYSA-N
XLogP5.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.43
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078493
2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078380
2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
CID 118078238
2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 141455279
5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid
CID 118078114
3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
CID 118078273
2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078388
2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 118078035
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078573
5-naphthalen-2-yl-1-benzothiophene
CID 101067943
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688551

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid?
The IUPAC name of 2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid (CID 118078429) is 2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid is O=C(O)c1cccc(C#Cc2ccccc2)c1-c1ccc2sccc2c1.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid?
The InChIKey is POOHNJWALQWPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O2S/c24-23(25)20-8-4-7-17(10-9-16-5-2-1-3-6-16)22(20)19-11-12-21-18(15-19)13-14-26-21/h1-8,11-15H,(H,24,25).
What are the key properties of 2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid?
2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid has a molecular weight of 354.43 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 118078429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).