diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate

C23H25NO4S — CID 101356316

IUPACdiethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)c(C(=O)OCC)n2cc(C)cc(C)c12
InChIInChI=1S/C23H25NO4S/c1-5-27-22(25)18-19-16(4)12-15(3)13-24(19)20(23(26)28-6-2)21(18)29-14-17-10-8-7-9-11-17/h7-13H,5-6,14H2,1-4H3
InChIKeyVQTBBFLJWRUHGY-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.20
Rot. Bonds7

About diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate

diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate (PubChem CID 101356316) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate
PubChem CID101356316
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Namediethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)c(C(=O)OCC)n2cc(C)cc(C)c12
InChIInChI=1S/C23H25NO4S/c1-5-27-22(25)18-19-16(4)12-15(3)13-24(19)20(23(26)28-6-2)21(18)29-14-17-10-8-7-9-11-17/h7-13H,5-6,14H2,1-4H3
InChIKeyVQTBBFLJWRUHGY-UHFFFAOYSA-N
XLogP5.20
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 3-(4-bromobenzoyl)-1-[[3-[[3-(4-bromobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate
CID 44605667
ethyl 3-(4-chlorobenzoyl)-1-[[4-[[3-(4-chlorobenzoyl)-4-ethoxycarbonyl-5,7-dimethylthieno[3,4-b]indolizin-1-yl]sulfanylmethyl]phenyl]methylsulfanyl]-5,7-dimethylthieno[3,4-b]indolizine-4-carboxylate
CID 44606698
diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
CID 14708955
diethyl 2-[2-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylethylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11006762
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
(4-benzylsulfanyl-2,3,5,6-tetramethylphenyl) 2,3,4,6-tetramethylbenzoate
CID 177152845
diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11082848
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414
ethyl 2-(4-bromobenzoyl)-1,5,7-trimethylthieno[2,3-b]indolizine-4-carboxylate
CID 14708980

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate?
The IUPAC name of diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate (CID 101356316) is diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate is CCOC(=O)c1c(SCc2ccccc2)c(C(=O)OCC)n2cc(C)cc(C)c12.
What is the InChIKey of diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate?
The InChIKey is VQTBBFLJWRUHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-5-27-22(25)18-19-16(4)12-15(3)13-24(19)20(23(26)28-6-2)21(18)29-14-17-10-8-7-9-11-17/h7-13H,5-6,14H2,1-4H3.
What are the key properties of diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate?
diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate has a molecular weight of 411.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate is sourced from PubChem (CID 101356316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).