diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate

C21H21NO5S — CID 10739702

IUPACdiethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(S)c(C(=O)OCC)n2cccc(OCc3ccccc3)c12
InChIInChI=1S/C21H21NO5S/c1-3-25-20(23)16-17-15(27-13-14-9-6-5-7-10-14)11-8-12-22(17)18(19(16)28)21(24)26-4-2/h5-12,28H,3-4,13H2,1-2H3
InChIKeyOJSXIKGZGWRNGL-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.16
Rot. Bonds7

About diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate

diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate (PubChem CID 10739702) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate
PubChem CID10739702
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Namediethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(S)c(C(=O)OCC)n2cccc(OCc3ccccc3)c12
InChIInChI=1S/C21H21NO5S/c1-3-25-20(23)16-17-15(27-13-14-9-6-5-7-10-14)11-8-12-22(17)18(19(16)28)21(24)26-4-2/h5-12,28H,3-4,13H2,1-2H3
InChIKeyOJSXIKGZGWRNGL-UHFFFAOYSA-N
XLogP4.16
TPSA66.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzyl-2-methyl-8-phenylmethoxyindolizine-1-carboxylate
CID 10644615
ethyl 2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizine-1-carboxylate
CID 10767818
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 2-[2-ethyl-3-(2-phenylbenzoyl)-8-phenylmethoxyindolizin-1-yl]acetate
CID 18771266
ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 1-amino-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464571
2-(1-methyl-8-phenylmethoxyimidazo[1,5-a]pyridin-3-yl)sulfanylacetamide
CID 54280809
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020

Frequently Asked Questions

What is the IUPAC name of diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate?
The IUPAC name of diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate (CID 10739702) is diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate.
What is the SMILES notation for diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate?
The canonical SMILES for diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate is CCOC(=O)c1c(S)c(C(=O)OCC)n2cccc(OCc3ccccc3)c12.
What is the InChIKey of diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate?
The InChIKey is OJSXIKGZGWRNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-3-25-20(23)16-17-15(27-13-14-9-6-5-7-10-14)11-8-12-22(17)18(19(16)28)21(24)26-4-2/h5-12,28H,3-4,13H2,1-2H3.
What are the key properties of diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate?
diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-phenylmethoxy-2-sulfanylindolizine-1,3-dicarboxylate is sourced from PubChem (CID 10739702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).