3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid

C14H12O2S — CID 170172833

IUPAC3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid
SMILESC=Cc1cccc(Cc2ccsc2C(=O)O)c1
InChIInChI=1S/C14H12O2S/c1-2-10-4-3-5-11(8-10)9-12-6-7-17-13(12)14(15)16/h2-8H,1,9H2,(H,15,16)
InChIKeyITHGVJAKZDKDHJ-UHFFFAOYSA-N
MW244.31 g/mol
LogP3.68
Rot. Bonds4

About 3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid

3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid (PubChem CID 170172833) has the molecular formula C14H12O2S and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid
PubChem CID170172833
Molecular FormulaC14H12O2S
Molecular Weight244.31 g/mol
Exact Mass244.06
IUPAC Name3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid
SMILESC=Cc1cccc(Cc2ccsc2C(=O)O)c1
InChIInChI=1S/C14H12O2S/c1-2-10-4-3-5-11(8-10)9-12-6-7-17-13(12)14(15)16/h2-8H,1,9H2,(H,15,16)
InChIKeyITHGVJAKZDKDHJ-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Suprofen
CID 5359
Tiaprofenic Acid
CID 5468
Benzo(b)thiophene-2-carboxylic acid
CID 95864
(o-Carboxyphenylthio)acetic acid
CID 8660
4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
2-(2-Thienylcarbonyl)benzoic acid
CID 282654
2-(Benzylsulfanyl)benzoic acid
CID 264182
Dibenzothiophene-4-carboxylic acid
CID 29886
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
4,5,6,7-Tetrahydro-1-benzothiophene-3-carboxylic acid
CID 767738
4-(Ethylthio)benzoic acid
CID 83231

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid (CID 170172833) is 3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid is C=Cc1cccc(Cc2ccsc2C(=O)O)c1.
What is the InChIKey of 3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid?
The InChIKey is ITHGVJAKZDKDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2S/c1-2-10-4-3-5-11(8-10)9-12-6-7-17-13(12)14(15)16/h2-8H,1,9H2,(H,15,16).
What are the key properties of 3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid?
3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid has a molecular weight of 244.31 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethenylphenyl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 170172833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).