3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid

C14H13NO4S2 — CID 102748662

IUPAC3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H13NO4S2/c1-9-8-20-12(14(16)17)13(9)21(18,19)15-6-10-4-2-3-5-11(10)7-15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyLDVBFESUPVYEJN-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.46
Rot. Bonds3

About 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid

3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 102748662) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
PubChem CID102748662
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1csc(C(=O)O)c1S(=O)(=O)N1Cc2ccccc2C1
InChIInChI=1S/C14H13NO4S2/c1-9-8-20-12(14(16)17)13(9)21(18,19)15-6-10-4-2-3-5-11(10)7-15/h2-5,8H,6-7H2,1H3,(H,16,17)
InChIKeyLDVBFESUPVYEJN-UHFFFAOYSA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid (CID 102748662) is 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid is Cc1csc(C(=O)O)c1S(=O)(=O)N1Cc2ccccc2C1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is LDVBFESUPVYEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-9-8-20-12(14(16)17)13(9)21(18,19)15-6-10-4-2-3-5-11(10)7-15/h2-5,8H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid?
3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-ylsulfonyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102748662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).