2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

C25H23NO4S — CID 67076667

IUPAC2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1SCc1ccccc1
InChIInChI=1S/C25H23NO4S/c1-30-21-12-11-18(13-22(21)31-16-17-7-3-2-4-8-17)23(27)26-25(24(28)29)14-19-9-5-6-10-20(19)15-25/h2-13H,14-16H2,1H3,(H,26,27)(H,28,29)
InChIKeyYLAWBJMMBXGEMM-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.34
Rot. Bonds7

About 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid

2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 67076667) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID67076667
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCOc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1SCc1ccccc1
InChIInChI=1S/C25H23NO4S/c1-30-21-12-11-18(13-22(21)31-16-17-7-3-2-4-8-17)23(27)26-25(24(28)29)14-19-9-5-6-10-20(19)15-25/h2-13H,14-16H2,1H3,(H,26,27)(H,28,29)
InChIKeyYLAWBJMMBXGEMM-UHFFFAOYSA-N
XLogP4.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid with MolForge

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Related Compounds

2-[4-Methylsulfanyl-3-(2-m-tolyl-ethoxy)-benzoylamino]-indane-2-carboxylic acid
CID 44462759
2-[[4-Methoxy-3-[2-[3-(trifluoromethylsulfanyl)phenyl]ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 44481867
2-(4-Difluoromethoxy-2-methyl-benzoylamino)-indan-2-carboxylic acid
CID 59314286
2-[(3'-Ethanesulfonyl-5-fluoro-6-methoxy-biphenyl-3-carbonyl)-amino]-indane-2-carboxylic acid
CID 67076693
2-[[3-Fluoro-4-methoxy-5-(3-propan-2-ylphenyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67239926
Methyl 6-methoxy-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522417
Methyl 6-methoxy-3-oxo-1-(3-(m-tolylthio)phenyl)isoindoline-1-carboxylate
CID 176522421
2-[4-Methoxy-3-(2-m-tolyl-ethylsulfanyl)-benzoylamino]-indane-2-carboxylic acid
CID 44478502
2-[[3-[3-(Cyanomethyl)phenyl]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 44478774
2-[(3'-Isopropyl-6-methoxy-biphenyl-3-carbonyl)-amino]-indane-2-carboxylic acid
CID 44478775
2-[[4-Methoxy-3-[3-(3-methylphenyl)propyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 44482414
2-[4-Methanesulfinyl-3-(2-m-tolyl-ethoxy)-benzoylamino]-indane-2-carboxylic acid
CID 67076254

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid (CID 67076667) is 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1SCc1ccccc1.
What is the InChIKey of 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is YLAWBJMMBXGEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-30-21-12-11-18(13-22(21)31-16-17-7-3-2-4-8-17)23(27)26-25(24(28)29)14-19-9-5-6-10-20(19)15-25/h2-13H,14-16H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid?
2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzylsulfanyl-4-methoxybenzoyl)amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 67076667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).