4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid

C14H9NO5S — CID 66438194

IUPAC4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(OCN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C14H9NO5S/c16-12-9-3-1-2-4-10(9)13(17)15(12)7-20-8-5-11(14(18)19)21-6-8/h1-6H,7H2,(H,18,19)
InChIKeyVWJODHOOZYNAOA-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.08
Rot. Bonds4

About 4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid

4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid (PubChem CID 66438194) has the molecular formula C14H9NO5S and a molecular weight of 303.30 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid
PubChem CID66438194
Molecular FormulaC14H9NO5S
Molecular Weight303.30 g/mol
Exact Mass303.02
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(OCN2C(=O)c3ccccc3C2=O)cs1
InChIInChI=1S/C14H9NO5S/c16-12-9-3-1-2-4-10(9)13(17)15(12)7-20-8-5-11(14(18)19)21-6-8/h1-6H,7H2,(H,18,19)
InChIKeyVWJODHOOZYNAOA-UHFFFAOYSA-N
XLogP2.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl thiophene-2-carboxylate
CID 895701
(3S,4R)-4-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 16674855
3-Hydroxy-2-(2-(3-methoxyphenyl)ethyl)-3-(2-thienyl)-2,3-dihydroisoindol-1-one
CID 18322224
4-(1,3-Dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]butanoic acid
CID 18533154
5-(1,3-Dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid
CID 18533157
2-[4-(5-Methoxythiophen-2-yl)butyl]isoindole-1,3-dione
CID 22115173
4-(1,3-Dioxoisoindol-2-yl)-2-[(4-methoxyphenyl)sulfanylmethyl]pentanoic acid
CID 23298651
2-(3-Benzyloxy-thiophen-2-ylmethyl)-isoindole-1,3-dione
CID 57571608
(1,3-Dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonyl)benzoate
CID 57847656
2-[(2,4-Dimethoxythiophen-3-yl)methoxy]isoindole-1,3-dione
CID 85875846
(1,3-Dioxoisoindol-2-yl)methyl 3-methylthiophene-2-carboxylate
CID 4438971
(1,3-Dioxoisoindol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 5038538

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid (CID 66438194) is 4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid is O=C(O)c1cc(OCN2C(=O)c3ccccc3C2=O)cs1.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is VWJODHOOZYNAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO5S/c16-12-9-3-1-2-4-10(9)13(17)15(12)7-20-8-5-11(14(18)19)21-6-8/h1-6H,7H2,(H,18,19).
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid?
4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 303.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 66438194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).