2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

C20H21NO4S — CID 99774176

IUPAC2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESC[S@](=O)Cc1cccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)c1
InChIInChI=1S/C20H21NO4S/c1-26(25)13-14-5-4-8-17(9-14)21-18(22)12-20(19(23)24)10-15-6-2-3-7-16(15)11-20/h2-9H,10-13H2,1H3,(H,21,22)(H,23,24)/t26-/m0/s1
InChIKeyLOWIZNONJKESGC-SANMLTNESA-N
MW371.46 g/mol
LogP2.76
Rot. Bonds6

About 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid

2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 99774176) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
PubChem CID99774176
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
SMILESC[S@](=O)Cc1cccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)c1
InChIInChI=1S/C20H21NO4S/c1-26(25)13-14-5-4-8-17(9-14)21-18(22)12-20(19(23)24)10-15-6-2-3-7-16(15)11-20/h2-9H,10-13H2,1H3,(H,21,22)(H,23,24)/t26-/m0/s1
InChIKeyLOWIZNONJKESGC-SANMLTNESA-N
XLogP2.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid with MolForge

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Related Compounds

2-[2-oxo-2-[3-(propan-2-yloxymethyl)anilino]ethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108696
2-[2-(3-ethoxyanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108687
2-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108646
1-amino-N-[3-(methylsulfinylmethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119327475
2-(2-methylphenyl)-N-[3-[[(S)-methylsulfinyl]methyl]phenyl]acetamide
CID 96551003
2-[2-[4-(methylsulfanylmethyl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119109730
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108628
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108614
2-methyl-N-[3-(methylsulfinylmethyl)phenyl]-4H-chromene-3-carboxamide
CID 71866761
2-methyl-N-[3-[[(R)-methylsulfinyl]methyl]phenyl]-4H-chromene-3-carboxamide
CID 95928350
2-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119108593
2-[2-[3-(1-ethyltetrazol-5-yl)anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 119137391

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid (CID 99774176) is 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is C[S@](=O)Cc1cccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)c1.
What is the InChIKey of 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is LOWIZNONJKESGC-SANMLTNESA-N. The full InChI is InChI=1S/C20H21NO4S/c1-26(25)13-14-5-4-8-17(9-14)21-18(22)12-20(19(23)24)10-15-6-2-3-7-16(15)11-20/h2-9H,10-13H2,1H3,(H,21,22)(H,23,24)/t26-/m0/s1.
What are the key properties of 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid?
2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 371.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[(S)-methylsulfinyl]methyl]anilino]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 99774176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).