5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid

C15H13NO3S — CID 80730805

IUPAC5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1Cc2ccccc2C1=O
InChIInChI=1S/C15H13NO3S/c1-9-11(6-13(20-9)15(18)19)8-16-7-10-4-2-3-5-12(10)14(16)17/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyHOLAPHZFHGFMOE-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.91
Rot. Bonds3

About 5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 80730805) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID80730805
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN1Cc2ccccc2C1=O
InChIInChI=1S/C15H13NO3S/c1-9-11(6-13(20-9)15(18)19)8-16-7-10-4-2-3-5-12(10)14(16)17/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyHOLAPHZFHGFMOE-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-2-(2-thienylmethyl)-1-isoindolinone
CID 4616003
(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl thiophene-2-carboxylate
CID 895701
5-[(tert-butoxy)carbonyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 17750399
5-(4-Fluorobenzoyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid
CID 82369275
3-(1,3-Dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid
CID 102533875
2-(2-Carboxy-1-thiophen-2-ylethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 145974534
(1,3-Dioxoisoindol-2-yl)methyl 2-thiophen-3-ylacetate
CID 3949218
5-Benzoyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid
CID 82369269
5-(4-Methylbenzoyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid
CID 82369272
(3S)-3-hydroxy-2-(thiophen-2-ylmethyl)-3H-isoindol-1-one
CID 7101526
5-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]thiophene-2-carboxylic acid
CID 164636365
(3R,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 164643410

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid (CID 80730805) is 5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN1Cc2ccccc2C1=O.
What is the InChIKey of 5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is HOLAPHZFHGFMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-9-11(6-13(20-9)15(18)19)8-16-7-10-4-2-3-5-12(10)14(16)17/h2-6H,7-8H2,1H3,(H,18,19).
What are the key properties of 5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 80730805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).