ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate

C38H36N2O4S4 — CID 23661068

IUPACethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)c(SSc2c(SCc3ccccc3)c(C(=O)OCC)n3ccc(C)cc23)c2cc(C)ccn12
InChIInChI=1S/C38H36N2O4S4/c1-5-43-37(41)31-35(45-23-27-13-9-7-10-14-27)33(29-21-25(3)17-19-39(29)31)47-48-34-30-22-26(4)18-20-40(30)32(38(42)44-6-2)36(34)46-24-28-15-11-8-12-16-28/h7-22H,5-6,23-24H2,1-4H3
InChIKeyWENQDIBYDHCJRC-UHFFFAOYSA-N
MW712.98 g/mol
LogP10.55
Rot. Bonds13

About ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate

ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate (PubChem CID 23661068) has the molecular formula C38H36N2O4S4 and a molecular weight of 712.98 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate
PubChem CID23661068
Molecular FormulaC38H36N2O4S4
Molecular Weight712.98 g/mol
Exact Mass712.16
IUPAC Nameethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)c(SSc2c(SCc3ccccc3)c(C(=O)OCC)n3ccc(C)cc23)c2cc(C)ccn12
InChIInChI=1S/C38H36N2O4S4/c1-5-43-37(41)31-35(45-23-27-13-9-7-10-14-27)33(29-21-25(3)17-19-39(29)31)47-48-34-30-22-26(4)18-20-40(30)32(38(42)44-6-2)36(34)46-24-28-15-11-8-12-16-28/h7-22H,5-6,23-24H2,1-4H3
InChIKeyWENQDIBYDHCJRC-UHFFFAOYSA-N
XLogP10.55
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate (CID 23661068) is ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate is CCOC(=O)c1c(SCc2ccccc2)c(SSc2c(SCc3ccccc3)c(C(=O)OCC)n3ccc(C)cc23)c2cc(C)ccn12.
What is the InChIKey of ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate?
The InChIKey is WENQDIBYDHCJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O4S4/c1-5-43-37(41)31-35(45-23-27-13-9-7-10-14-27)33(29-21-25(3)17-19-39(29)31)47-48-34-30-22-26(4)18-20-40(30)32(38(42)44-6-2)36(34)46-24-28-15-11-8-12-16-28/h7-22H,5-6,23-24H2,1-4H3.
What are the key properties of ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate?
ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate has a molecular weight of 712.98 g/mol, XLogP of 10.55, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzylsulfanyl-1-[(2-benzylsulfanyl-3-ethoxycarbonyl-7-methylindolizin-1-yl)disulfanyl]-7-methylindolizine-3-carboxylate is sourced from PubChem (CID 23661068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).