1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid

C14H13NO4S2 — CID 75356572

IUPAC1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)O)c3ccccc32)s1
InChIInChI=1S/C14H13NO4S2/c1-9-6-7-13(20-9)21(18,19)15-8-11(14(16)17)10-4-2-3-5-12(10)15/h2-7,11H,8H2,1H3,(H,16,17)
InChIKeyAKNJRTSRZHKJPT-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.43
Rot. Bonds3

About 1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid

1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid (PubChem CID 75356572) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
PubChem CID75356572
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)O)c3ccccc32)s1
InChIInChI=1S/C14H13NO4S2/c1-9-6-7-13(20-9)21(18,19)15-8-11(14(16)17)10-4-2-3-5-12(10)15/h2-7,11H,8H2,1H3,(H,16,17)
InChIKeyAKNJRTSRZHKJPT-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid (CID 75356572) is 1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC(C(=O)O)c3ccccc32)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is AKNJRTSRZHKJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-9-6-7-13(20-9)21(18,19)15-8-11(14(16)17)10-4-2-3-5-12(10)15/h2-7,11H,8H2,1H3,(H,16,17).
What are the key properties of 1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid?
1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)sulfonyl-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 75356572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).