2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C20H21NO3S — CID 119109730

IUPAC2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCSCc1ccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1
InChIInChI=1S/C20H21NO3S/c1-25-13-14-6-8-17(9-7-14)21-18(22)12-20(19(23)24)10-15-4-2-3-5-16(15)11-20/h2-9H,10-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyWDTRDCDKRPFUJM-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.75
Rot. Bonds6

About 2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 119109730) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID119109730
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESCSCc1ccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1
InChIInChI=1S/C20H21NO3S/c1-25-13-14-6-8-17(9-7-14)21-18(22)12-20(19(23)24)10-15-4-2-3-5-16(15)11-20/h2-9H,10-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyWDTRDCDKRPFUJM-UHFFFAOYSA-N
XLogP3.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108614
2-[2-oxo-2-[4-(pyrrolidine-1-carbonyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108640
2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 99774176
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108628
2-[2-(3-ethoxyanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108687
2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108696
2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108646
2-[2-[2-methyl-5-(2-methylpropanoylamino)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108662
2-[2-[5-(cyclopropanecarbonylamino)-2-methylanilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108665
2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108591
2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108624
2-[2-oxo-2-[(2-propyl-1,3-dihydroisoindol-4-yl)amino]ethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119109727

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 119109730) is 2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is CSCc1ccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)cc1.
What is the InChIKey of 2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is WDTRDCDKRPFUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-25-13-14-6-8-17(9-7-14)21-18(22)12-20(19(23)24)10-15-4-2-3-5-16(15)11-20/h2-9H,10-13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 119109730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).