4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid

C15H15NO5S2 — CID 136546168

IUPAC4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)N1CC(CO)c2ccccc21
InChIInChI=1S/C15H15NO5S2/c1-9-14(6-13(22-9)15(18)19)23(20,21)16-7-10(8-17)11-4-2-3-5-12(11)16/h2-6,10,17H,7-8H2,1H3,(H,18,19)
InChIKeyCBEOZQQRWSUHQQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.04
Rot. Bonds4

About 4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid

4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 136546168) has the molecular formula C15H15NO5S2 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid
PubChem CID136546168
Molecular FormulaC15H15NO5S2
Molecular Weight353.42 g/mol
Exact Mass353.04
IUPAC Name4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1S(=O)(=O)N1CC(CO)c2ccccc21
InChIInChI=1S/C15H15NO5S2/c1-9-14(6-13(22-9)15(18)19)23(20,21)16-7-10(8-17)11-4-2-3-5-12(11)16/h2-6,10,17H,7-8H2,1H3,(H,18,19)
InChIKeyCBEOZQQRWSUHQQ-UHFFFAOYSA-N
XLogP2.04
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2,3-dihydroindol-3-yl]methanol
CID 167870462
4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107215064
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 107214999
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 64571052
4-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63610212
methyl 2-[1-(4-fluoro-2-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetate
CID 110672702
4-[4-(methoxymethyl)piperidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 63973091
5-methyl-4-(2-methylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 63327924
4-[(1-benzylpiperidin-3-yl)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 113239305
4-[(2-hydroxyphenyl)methylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 114331362
4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 81453002
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 115965130

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid (CID 136546168) is 4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1S(=O)(=O)N1CC(CO)c2ccccc21.
What is the InChIKey of 4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is CBEOZQQRWSUHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S2/c1-9-14(6-13(22-9)15(18)19)23(20,21)16-7-10(8-17)11-4-2-3-5-12(11)16/h2-6,10,17H,7-8H2,1H3,(H,18,19).
What are the key properties of 4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid?
4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)-2,3-dihydroindol-1-yl]sulfonyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 136546168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).