2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C20H11ClN2O5S — CID 3806247

IUPAC2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(NC(=O)c3cccs3)c1)C2=O
InChIInChI=1S/C20H11ClN2O5S/c21-14-6-4-11(9-15(14)22-17(24)16-2-1-7-29-16)23-18(25)12-5-3-10(20(27)28)8-13(12)19(23)26/h1-9H,(H,22,24)(H,27,28)
InChIKeyCLJDLLZAKPGJPF-UHFFFAOYSA-N
MW426.84 g/mol
LogP4.15
Rot. Bonds4

About 2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 3806247) has the molecular formula C20H11ClN2O5S and a molecular weight of 426.84 g/mol. Its IUPAC name is 2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID3806247
Molecular FormulaC20H11ClN2O5S
Molecular Weight426.84 g/mol
Exact Mass426.01
IUPAC Name2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(NC(=O)c3cccs3)c1)C2=O
InChIInChI=1S/C20H11ClN2O5S/c21-14-6-4-11(9-15(14)22-17(24)16-2-1-7-29-16)23-18(25)12-5-3-10(20(27)28)8-13(12)19(23)26/h1-9H,(H,22,24)(H,27,28)
InChIKeyCLJDLLZAKPGJPF-UHFFFAOYSA-N
XLogP4.15
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(azocane-1-carbonyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 51145614
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
N-[2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55339455
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
2-[4-chloro-3-[(4-chlorophenyl)sulfamoyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 4075586
N-[5-[(1-benzylpiperidin-4-yl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 27673293
N-(2-chlorophenyl)thiophene-2-carboxamide
CID 652985
N-[2-chloro-5-[[2-fluoro-5-(tetrazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55813793
N-[2-chloro-5-[(3-hydroxy-2-pyridinyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 46652846
N-[2-chloro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 55956560
N-[2-chloro-5-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 78776503

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 3806247) is 2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(NC(=O)c3cccs3)c1)C2=O.
What is the InChIKey of 2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is CLJDLLZAKPGJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2O5S/c21-14-6-4-11(9-15(14)22-17(24)16-2-1-7-29-16)23-18(25)12-5-3-10(20(27)28)8-13(12)19(23)26/h1-9H,(H,22,24)(H,27,28).
What are the key properties of 2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 426.84 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(thiophene-2-carbonylamino)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 3806247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).