diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate

C38H40N2O8S2 — CID 11083100

IUPACdiethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(SCc2ccc(CSc3c(C(=O)OCC)c4cc(C)ccn4c3C(=O)OCC)cc2)c(C(=O)OCC)n2ccc(C)cc12
InChIInChI=1S/C38H40N2O8S2/c1-7-45-35(41)29-27-19-23(5)15-17-39(27)31(37(43)47-9-3)33(29)49-21-25-11-13-26(14-12-25)22-50-34-30(36(42)46-8-2)28-20-24(6)16-18-40(28)32(34)38(44)48-10-4/h11-20H,7-10,21-22H2,1-6H3
InChIKeyUWQUBORFNUONBR-UHFFFAOYSA-N
MW716.88 g/mol
LogP8.10
Rot. Bonds14

About diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate

diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate (PubChem CID 11083100) has the molecular formula C38H40N2O8S2 and a molecular weight of 716.88 g/mol. Its IUPAC name is diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
PubChem CID11083100
Molecular FormulaC38H40N2O8S2
Molecular Weight716.88 g/mol
Exact Mass716.22
IUPAC Namediethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(SCc2ccc(CSc3c(C(=O)OCC)c4cc(C)ccn4c3C(=O)OCC)cc2)c(C(=O)OCC)n2ccc(C)cc12
InChIInChI=1S/C38H40N2O8S2/c1-7-45-35(41)29-27-19-23(5)15-17-39(27)31(37(43)47-9-3)33(29)49-21-25-11-13-26(14-12-25)22-50-34-30(36(42)46-8-2)28-20-24(6)16-18-40(28)32(34)38(44)48-10-4/h11-20H,7-10,21-22H2,1-6H3
InChIKeyUWQUBORFNUONBR-UHFFFAOYSA-N
XLogP8.10
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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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 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
CID 14708955
ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate
CID 23661068
diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate
CID 101356316
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
ethyl 3-cyano-2-ethyl-7-methylindolizine-1-carboxylate
CID 86231081
ethyl 2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 68503367
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate
CID 101428187
potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate
CID 23672190
ethyl 2-benzoyl-1-methoxy-6-methylthieno[2,3-b]indolizine-4-carboxylate
CID 14709016

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate?
The IUPAC name of diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate (CID 11083100) is diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate is CCOC(=O)c1c(SCc2ccc(CSc3c(C(=O)OCC)c4cc(C)ccn4c3C(=O)OCC)cc2)c(C(=O)OCC)n2ccc(C)cc12.
What is the InChIKey of diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate?
The InChIKey is UWQUBORFNUONBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8S2/c1-7-45-35(41)29-27-19-23(5)15-17-39(27)31(37(43)47-9-3)33(29)49-21-25-11-13-26(14-12-25)22-50-34-30(36(42)46-8-2)28-20-24(6)16-18-40(28)32(34)38(44)48-10-4/h11-20H,7-10,21-22H2,1-6H3.
What are the key properties of diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate?
diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate has a molecular weight of 716.88 g/mol, XLogP of 8.10, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate is sourced from PubChem (CID 11083100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).