diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate

C23H23NO5S — CID 14708955

IUPACdiethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(SCC(=O)c2ccccc2)c(C(=O)OCC)n2ccc(C)cc12
InChIInChI=1S/C23H23NO5S/c1-4-28-22(26)19-17-13-15(3)11-12-24(17)20(23(27)29-5-2)21(19)30-14-18(25)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3
InChIKeyLWVJLJOVVGYPHB-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.58
Rot. Bonds8

About diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate

diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate (PubChem CID 14708955) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
PubChem CID14708955
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Namediethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(SCC(=O)c2ccccc2)c(C(=O)OCC)n2ccc(C)cc12
InChIInChI=1S/C23H23NO5S/c1-4-28-22(26)19-17-13-15(3)11-12-24(17)20(23(27)29-5-2)21(19)30-14-18(25)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3
InChIKeyLWVJLJOVVGYPHB-UHFFFAOYSA-N
XLogP4.58
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 2-[2-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylethylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11006762
diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11082848
diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11083100
ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate
CID 23661068
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016
ethyl 3-benzoyl-6-methyl-1-prop-2-enylsulfanylthieno[3,4-b]indolizine-4-carboxylate
CID 11532170
ethyl 3-cyano-2-ethyl-7-methylindolizine-1-carboxylate
CID 86231081
diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate
CID 101356316
ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate
CID 51056237
diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404
ethyl 2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 68503367

Frequently Asked Questions

What is the IUPAC name of diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate?
The IUPAC name of diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate (CID 14708955) is diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate.
What is the SMILES notation for diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate?
The canonical SMILES for diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate is CCOC(=O)c1c(SCC(=O)c2ccccc2)c(C(=O)OCC)n2ccc(C)cc12.
What is the InChIKey of diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate?
The InChIKey is LWVJLJOVVGYPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-4-28-22(26)19-17-13-15(3)11-12-24(17)20(23(27)29-5-2)21(19)30-14-18(25)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3.
What are the key properties of diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate?
diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate has a molecular weight of 425.51 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate is sourced from PubChem (CID 14708955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).