2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid

C15H9NO6S — CID 23852827

IUPAC2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOC(=O)c1sccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C15H9NO6S/c1-22-15(21)11-10(4-5-23-11)16-12(17)8-3-2-7(14(19)20)6-9(8)13(16)18/h2-6H,1H3,(H,19,20)
InChIKeyLBFLHNWQVRHVDH-UHFFFAOYSA-N
MW331.31 g/mol
LogP2.03
Rot. Bonds3

About 2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid

2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 23852827) has the molecular formula C15H9NO6S and a molecular weight of 331.31 g/mol. Its IUPAC name is 2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID23852827
Molecular FormulaC15H9NO6S
Molecular Weight331.31 g/mol
Exact Mass331.02
IUPAC Name2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOC(=O)c1sccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C15H9NO6S/c1-22-15(21)11-10(4-5-23-11)16-12(17)8-3-2-7(14(19)20)6-9(8)13(16)18/h2-6H,1H3,(H,19,20)
InChIKeyLBFLHNWQVRHVDH-UHFFFAOYSA-N
XLogP2.03
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chlorothiophen-3-yl)-1,3-dioxoisoindole-5-carboxylate
CID 696453
3-(5-methyl-1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
CID 43345969
3-(1,3-dioxoisoindol-2-yl)thiophene-2-carboxylic acid
CID 16785265
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
2-(4-chloro-2,5-dimethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 983705
2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 746439
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 30106047
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-(5-fluoro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23792936

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid (CID 23852827) is 2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid is COC(=O)c1sccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is LBFLHNWQVRHVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO6S/c1-22-15(21)11-10(4-5-23-11)16-12(17)8-3-2-7(14(19)20)6-9(8)13(16)18/h2-6H,1H3,(H,19,20).
What are the key properties of 2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 331.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxycarbonylthiophen-3-yl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 23852827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).