5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid

C20H24N2O4S2 — CID 22246744

IUPAC5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H24N2O4S2/c1-28(25,26)22(13-5-7-16-10-11-19(27-16)20(23)24)12-4-6-15-14-21-18-9-3-2-8-17(15)18/h2-3,8-11,14,21H,4-7,12-13H2,1H3,(H,23,24)
InChIKeyXTEDMZVSDUSTFY-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.75
Rot. Bonds10

About 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid

5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 22246744) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID22246744
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C20H24N2O4S2/c1-28(25,26)22(13-5-7-16-10-11-19(27-16)20(23)24)12-4-6-15-14-21-18-9-3-2-8-17(15)18/h2-3,8-11,14,21H,4-7,12-13H2,1H3,(H,23,24)
InChIKeyXTEDMZVSDUSTFY-UHFFFAOYSA-N
XLogP3.75
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-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 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (CID 22246744) is 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is CS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCCc1c[nH]c2ccccc12.
What is the InChIKey of 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is XTEDMZVSDUSTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c1-28(25,26)22(13-5-7-16-10-11-19(27-16)20(23)24)12-4-6-15-14-21-18-9-3-2-8-17(15)18/h2-3,8-11,14,21H,4-7,12-13H2,1H3,(H,23,24).
What are the key properties of 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 420.56 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(1H-indol-3-yl)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22246744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).