diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate

C33H38N2O8S2 — CID 11082848

IUPACdiethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(SCCCSc2c(C(=O)OCC)c3cc(C)ccn3c2C(=O)OCC)c(C(=O)OCC)n2ccc(C)cc12
InChIInChI=1S/C33H38N2O8S2/c1-7-40-30(36)24-22-18-20(5)12-14-34(22)26(32(38)42-9-3)28(24)44-16-11-17-45-29-25(31(37)41-8-2)23-19-21(6)13-15-35(23)27(29)33(39)43-10-4/h12-15,18-19H,7-11,16-17H2,1-6H3
InChIKeyACTKTOXEULGNRU-UHFFFAOYSA-N
MW654.81 g/mol
LogP6.79
Rot. Bonds14

About diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate

diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate (PubChem CID 11082848) has the molecular formula C33H38N2O8S2 and a molecular weight of 654.81 g/mol. Its IUPAC name is diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
PubChem CID11082848
Molecular FormulaC33H38N2O8S2
Molecular Weight654.81 g/mol
Exact Mass654.21
IUPAC Namediethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
SMILESCCOC(=O)c1c(SCCCSc2c(C(=O)OCC)c3cc(C)ccn3c2C(=O)OCC)c(C(=O)OCC)n2ccc(C)cc12
InChIInChI=1S/C33H38N2O8S2/c1-7-40-30(36)24-22-18-20(5)12-14-34(22)26(32(38)42-9-3)28(24)44-16-11-17-45-29-25(31(37)41-8-2)23-19-21(6)13-15-35(23)27(29)33(39)43-10-4/h12-15,18-19H,7-11,16-17H2,1-6H3
InChIKeyACTKTOXEULGNRU-UHFFFAOYSA-N
XLogP6.79
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[4-[[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-7-methylindolizine-1,3-dicarboxylate
CID 11083100
diethyl 7-methyl-2-phenacylsulfanylindolizine-1,3-dicarboxylate
CID 14708955
diethyl 2-(2-oxopropylsulfanyl)indolizine-1,3-dicarboxylate
CID 14708951
ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate
CID 23661068
ethyl 3-cyano-2-ethyl-7-methylindolizine-1-carboxylate
CID 86231081
ethyl 2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 68503367
potassium 3-(4-chlorobenzoyl)-4-ethoxycarbonyl-6-methylthieno[3,4-b]indolizine-1-thiolate
CID 23672190
diethyl 2-benzylsulfanyl-6,8-dimethylindolizine-1,3-dicarboxylate
CID 101356316
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
diethyl 1,2,3,4-tetrahydropyrido[1,2-a]indole-8,10-dicarboxylate
CID 101428187

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate?
The IUPAC name of diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate (CID 11082848) is diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate is CCOC(=O)c1c(SCCCSc2c(C(=O)OCC)c3cc(C)ccn3c2C(=O)OCC)c(C(=O)OCC)n2ccc(C)cc12.
What is the InChIKey of diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate?
The InChIKey is ACTKTOXEULGNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O8S2/c1-7-40-30(36)24-22-18-20(5)12-14-34(22)26(32(38)42-9-3)28(24)44-16-11-17-45-29-25(31(37)41-8-2)23-19-21(6)13-15-35(23)27(29)33(39)43-10-4/h12-15,18-19H,7-11,16-17H2,1-6H3.
What are the key properties of diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate?
diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate has a molecular weight of 654.81 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[1,3-bis(ethoxycarbonyl)-7-methylindolizin-2-yl]sulfanylpropylsulfanyl]-7-methylindolizine-1,3-dicarboxylate is sourced from PubChem (CID 11082848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).