benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate

C24H23NO2S — CID 130430825

IUPACbenzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate
SMILESCSCc1cc2c(c(-c3ccccc3)c1)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C24H23NO2S/c1-28-17-19-12-21-14-25(24(26)27-16-18-8-4-2-5-9-18)15-23(21)22(13-19)20-10-6-3-7-11-20/h2-13H,14-17H2,1H3
InChIKeyWMNJMGFKYNDBCA-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.87
Rot. Bonds5

About benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate

benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 130430825) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID130430825
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Namebenzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate
SMILESCSCc1cc2c(c(-c3ccccc3)c1)CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C24H23NO2S/c1-28-17-19-12-21-14-25(24(26)27-16-18-8-4-2-5-9-18)15-23(21)22(13-19)20-10-6-3-7-11-20/h2-13H,14-17H2,1H3
InChIKeyWMNJMGFKYNDBCA-UHFFFAOYSA-N
XLogP5.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 6-(2-hydroxyethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate
CID 130430792
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70969256
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3Z,4Z)-3-(1-bromoethylidene)-4-(1-bromopropylidene)pyrrolidine-1-carboxylate
CID 163794295
benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 174471798
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
3-(methylsulfanylmethyl)-N-phenylmethoxybenzamide
CID 30796114

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate (CID 130430825) is benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate is CSCc1cc2c(c(-c3ccccc3)c1)CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is WMNJMGFKYNDBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-28-17-19-12-21-14-25(24(26)27-16-18-8-4-2-5-9-18)15-23(21)22(13-19)20-10-6-3-7-11-20/h2-13H,14-17H2,1H3.
What are the key properties of benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate?
benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 389.52 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(methylsulfanylmethyl)-4-phenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 130430825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).