3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid

C14H8Cl2O4S — CID 139761806

IUPAC3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid
SMILESO=C(O)/C=C/c1cc(C(=O)O)cc(-c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C14H8Cl2O4S/c15-11-6-10(13(16)21-11)8-3-7(1-2-12(17)18)4-9(5-8)14(19)20/h1-6H,(H,17,18)(H,19,20)/b2-1+
InChIKeyRPKMILPYOZOEBR-OWOJBTEDSA-N
MW343.19 g/mol
LogP4.52
Rot. Bonds4

About 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid

3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid (PubChem CID 139761806) has the molecular formula C14H8Cl2O4S and a molecular weight of 343.19 g/mol. Its IUPAC name is 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid
PubChem CID139761806
Molecular FormulaC14H8Cl2O4S
Molecular Weight343.19 g/mol
Exact Mass341.95
IUPAC Name3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid
SMILESO=C(O)/C=C/c1cc(C(=O)O)cc(-c2cc(Cl)sc2Cl)c1
InChIInChI=1S/C14H8Cl2O4S/c15-11-6-10(13(16)21-11)8-3-7(1-2-12(17)18)4-9(5-8)14(19)20/h1-6H,(H,17,18)(H,19,20)/b2-1+
InChIKeyRPKMILPYOZOEBR-OWOJBTEDSA-N
XLogP4.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
3-(2-carboxyethenyl)-5-chlorobenzoic acid
CID 169460616
3-amino-5-(2-carboxyethenyl)benzoic acid
CID 169460729
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
(E)-3-[3-chloro-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622238
(E)-3-[3-[(E)-2-carboxyethenyl]-5-[4-[3-[(E)-2-carboxyethenyl]-5-[(E)-3-oxobut-1-enyl]phenyl]-2,5-dimethylphenyl]phenyl]prop-2-enoic acid
CID 118583102
(E)-3-[5-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107965531
5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
CID 118439184
5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
CID 5246292
3-[3-phenyl-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177421
3-chloro-5-(5-chlorothiophen-2-yl)benzoic acid
CID 107957397
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid?
The IUPAC name of 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid (CID 139761806) is 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid.
What is the SMILES notation for 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid?
The canonical SMILES for 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid is O=C(O)/C=C/c1cc(C(=O)O)cc(-c2cc(Cl)sc2Cl)c1.
What is the InChIKey of 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid?
The InChIKey is RPKMILPYOZOEBR-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H8Cl2O4S/c15-11-6-10(13(16)21-11)8-3-7(1-2-12(17)18)4-9(5-8)14(19)20/h1-6H,(H,17,18)(H,19,20)/b2-1+.
What are the key properties of 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid?
3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid has a molecular weight of 343.19 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid is sourced from PubChem (CID 139761806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).