3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid

C14H12N2O3S2 — CID 152951846

IUPAC3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2c(NS(=O)c3cccs3)cccc12
InChIInChI=1S/C14H12N2O3S2/c1-8-9-4-2-5-10(13(9)15-12(8)14(17)18)16-21(19)11-6-3-7-20-11/h2-7,15-16H,1H3,(H,17,18)
InChIKeyUOVXMXBZPKGMKE-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.37
Rot. Bonds4

About 3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid

3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid (PubChem CID 152951846) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid
PubChem CID152951846
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Name3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2c(NS(=O)c3cccs3)cccc12
InChIInChI=1S/C14H12N2O3S2/c1-8-9-4-2-5-10(13(9)15-12(8)14(17)18)16-21(19)11-6-3-7-20-11/h2-7,15-16H,1H3,(H,17,18)
InChIKeyUOVXMXBZPKGMKE-UHFFFAOYSA-N
XLogP3.37
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid (CID 152951846) is 3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2c(NS(=O)c3cccs3)cccc12.
What is the InChIKey of 3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid?
The InChIKey is UOVXMXBZPKGMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S2/c1-8-9-4-2-5-10(13(9)15-12(8)14(17)18)16-21(19)11-6-3-7-20-11/h2-7,15-16H,1H3,(H,17,18).
What are the key properties of 3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid?
3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid has a molecular weight of 320.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(thiophen-2-ylsulfinylamino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 152951846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).