2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid

C20H12N2O5S — CID 87592547

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid
SMILESO=CNc1ccccc1-c1csc(N2C(=O)c3ccccc3C2=O)c1C(=O)O
InChIInChI=1S/C20H12N2O5S/c23-10-21-15-8-4-3-5-11(15)14-9-28-19(16(14)20(26)27)22-17(24)12-6-1-2-7-13(12)18(22)25/h1-10H,(H,21,23)(H,26,27)
InChIKeyWAUYOTYEOPYXAC-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.48
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid

2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid (PubChem CID 87592547) has the molecular formula C20H12N2O5S and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid
PubChem CID87592547
Molecular FormulaC20H12N2O5S
Molecular Weight392.39 g/mol
Exact Mass392.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid
SMILESO=CNc1ccccc1-c1csc(N2C(=O)c3ccccc3C2=O)c1C(=O)O
InChIInChI=1S/C20H12N2O5S/c23-10-21-15-8-4-3-5-11(15)14-9-28-19(16(14)20(26)27)22-17(24)12-6-1-2-7-13(12)18(22)25/h1-10H,(H,21,23)(H,26,27)
InChIKeyWAUYOTYEOPYXAC-UHFFFAOYSA-N
XLogP3.48
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic 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

3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
CID 16785265
N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]formamide
CID 168652528
N-[2-(1-phenylethenyl)phenyl]formamide
CID 14909514
N,N-dimethylformamide;4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 139070471
3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168517197
2-(4-phenylthiadiazol-5-yl)isoindole-1,3-dione
CID 2747164
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
N-[2-[(2-formamidophenyl)methyl]phenyl]formamide
CID 54221440
methyl (Z)-3-(1,3-dioxoisoindol-2-yl)-2-formylprop-2-enoate
CID 139036666
4-[(1,3-dioxoisoindol-2-yl)amino]-4-oxobut-2-enoic acid
CID 717738
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
5-(1,3-dioxoisoindol-2-yl)-2,4-bis[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 102448171

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid (CID 87592547) is 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid is O=CNc1ccccc1-c1csc(N2C(=O)c3ccccc3C2=O)c1C(=O)O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid?
The InChIKey is WAUYOTYEOPYXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O5S/c23-10-21-15-8-4-3-5-11(15)14-9-28-19(16(14)20(26)27)22-17(24)12-6-1-2-7-13(12)18(22)25/h1-10H,(H,21,23)(H,26,27).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid?
2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid has a molecular weight of 392.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-(2-formamidophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 87592547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).