ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate

C22H25NO4S — CID 102050767

IUPACethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate
SMILESCCOC(=O)c1c(CSCC)cc(OCc2ccccc2)c2c1CN(C)C2=O
InChIInChI=1S/C22H25NO4S/c1-4-26-22(25)19-16(14-28-5-2)11-18(20-17(19)12-23(3)21(20)24)27-13-15-9-7-6-8-10-15/h6-11H,4-5,12-14H2,1-3H3
InChIKeyPDGVIPLYRRATCU-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.28
Rot. Bonds8

About ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate

ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate (PubChem CID 102050767) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate
PubChem CID102050767
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Nameethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate
SMILESCCOC(=O)c1c(CSCC)cc(OCc2ccccc2)c2c1CN(C)C2=O
InChIInChI=1S/C22H25NO4S/c1-4-26-22(25)19-16(14-28-5-2)11-18(20-17(19)12-23(3)21(20)24)27-13-15-9-7-6-8-10-15/h6-11H,4-5,12-14H2,1-3H3
InChIKeyPDGVIPLYRRATCU-UHFFFAOYSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 132503975
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate
CID 10739702
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 3-benzyl-2-methyl-8-phenylmethoxyindolizine-1-carboxylate
CID 10644615
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate?
The IUPAC name of ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate (CID 102050767) is ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate.
What is the SMILES notation for ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate?
The canonical SMILES for ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate is CCOC(=O)c1c(CSCC)cc(OCc2ccccc2)c2c1CN(C)C2=O.
What is the InChIKey of ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate?
The InChIKey is PDGVIPLYRRATCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-26-22(25)19-16(14-28-5-2)11-18(20-17(19)12-23(3)21(20)24)27-13-15-9-7-6-8-10-15/h6-11H,4-5,12-14H2,1-3H3.
What are the key properties of ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate?
ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(ethylsulfanylmethyl)-2-methyl-1-oxo-7-phenylmethoxy-3H-isoindole-4-carboxylate is sourced from PubChem (CID 102050767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).