[2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate

C27H27NO5S — CID 129111090

IUPAC[2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate
SMILESCSc1ccc(C(=O)NC2(OC(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1
InChIInChI=1S/C27H27NO5S/c1-18-6-5-7-19(14-18)12-13-32-23-15-20(10-11-24(23)34-2)25(29)28-27(33-26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQKQYHUCJYJMFPO-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.26
Rot. Bonds8

About [2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate

[2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate (PubChem CID 129111090) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is [2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate
PubChem CID129111090
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name[2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate
SMILESCSc1ccc(C(=O)NC2(OC(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1
InChIInChI=1S/C27H27NO5S/c1-18-6-5-7-19(14-18)12-13-32-23-15-20(10-11-24(23)34-2)25(29)28-27(33-26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyQKQYHUCJYJMFPO-UHFFFAOYSA-N
XLogP5.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(1-hydroxyethyl)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076562
4-methoxy-N-(2-methyl-1,3-dihydroinden-2-yl)-3-[2-(3-methylphenyl)ethoxy]benzamide
CID 169173043
2-[[4-methoxycarbonyl-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 142764641
2-[2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318454
5-methoxy-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076274
4,7-difluoro-2-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076632
2-[2-[3-[2-(3-methylphenyl)ethoxy]-4-propan-2-yloxyphenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318374
2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
CID 129146963
2-[2-[4-(carboxymethoxy)-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylic acid
CID 58318470
2-[3-[2-(3-methylphenyl)ethoxy]-4-phenylmethoxyanilino]-1,3-dihydroindene-2-carboxylic acid
CID 143888577
methyl 2-[2-[4-acetyl-3-[2-(3-methylphenyl)ethoxy]phenyl]-2-oxoethyl]-1,3-dihydroindene-2-carboxylate
CID 58318463
1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170183

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate?
The IUPAC name of [2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate (CID 129111090) is [2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate.
What is the SMILES notation for [2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate?
The canonical SMILES for [2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate is CSc1ccc(C(=O)NC2(OC(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1.
What is the InChIKey of [2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate?
The InChIKey is QKQYHUCJYJMFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-18-6-5-7-19(14-18)12-13-32-23-15-20(10-11-24(23)34-2)25(29)28-27(33-26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of [2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate?
[2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate has a molecular weight of 477.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-(3-methylphenyl)ethoxy]-4-methylsulfanylbenzoyl]amino]-1,3-dihydroinden-2-yl] hydrogen carbonate is sourced from PubChem (CID 129111090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).