2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

C20H21NO3S — CID 25161183

IUPAC2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)Sc1ccccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C20H21NO3S/c1-13(2)25-17-10-6-5-9-16(17)18(22)21-20(19(23)24)11-14-7-3-4-8-15(14)12-20/h3-10,13H,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyAXWYMDVKFCTCSX-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.54
Rot. Bonds5

About 2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 25161183) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID25161183
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)Sc1ccccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C20H21NO3S/c1-13(2)25-17-10-6-5-9-16(17)18(22)21-20(19(23)24)11-14-7-3-4-8-15(14)12-20/h3-10,13H,11-12H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyAXWYMDVKFCTCSX-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (CID 25161183) is 2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is CC(C)Sc1ccccc1C(=O)NC1(C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is AXWYMDVKFCTCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-13(2)25-17-10-6-5-9-16(17)18(22)21-20(19(23)24)11-14-7-3-4-8-15(14)12-20/h3-10,13H,11-12H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylsulfanylbenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 25161183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).