5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid

C14H13NO4S — CID 16791755

IUPAC5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(N2C(=O)C3CC=CCC3C2=O)sc1C(=O)O
InChIInChI=1S/C14H13NO4S/c1-7-6-10(20-11(7)14(18)19)15-12(16)8-4-2-3-5-9(8)13(15)17/h2-3,6,8-9H,4-5H2,1H3,(H,18,19)
InChIKeyNJBFWQHKCTVLNG-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.21
Rot. Bonds2

About 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid

5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid (PubChem CID 16791755) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid
PubChem CID16791755
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid
SMILESCc1cc(N2C(=O)C3CC=CCC3C2=O)sc1C(=O)O
InChIInChI=1S/C14H13NO4S/c1-7-6-10(20-11(7)14(18)19)15-12(16)8-4-2-3-5-9(8)13(15)17/h2-3,6,8-9H,4-5H2,1H3,(H,18,19)
InChIKeyNJBFWQHKCTVLNG-UHFFFAOYSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid (CID 16791755) is 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid is Cc1cc(N2C(=O)C3CC=CCC3C2=O)sc1C(=O)O.
What is the InChIKey of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid?
The InChIKey is NJBFWQHKCTVLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-7-6-10(20-11(7)14(18)19)15-12(16)8-4-2-3-5-9(8)13(15)17/h2-3,6,8-9H,4-5H2,1H3,(H,18,19).
What are the key properties of 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid?
5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 16791755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).