ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate

C19H26N2O4S2 — CID 20938550

IUPACethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)NCCc2ccc(SC)cc2)c(C)n(C)c1C
InChIInChI=1S/C19H26N2O4S2/c1-6-25-19(22)17-13(2)21(4)14(3)18(17)27(23,24)20-12-11-15-7-9-16(26-5)10-8-15/h7-10,20H,6,11-12H2,1-5H3
InChIKeyXECDUOBPMGPREA-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.06
Rot. Bonds8

About ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate (PubChem CID 20938550) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate
PubChem CID20938550
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC Nameethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)NCCc2ccc(SC)cc2)c(C)n(C)c1C
InChIInChI=1S/C19H26N2O4S2/c1-6-25-19(22)17-13(2)21(4)14(3)18(17)27(23,24)20-12-11-15-7-9-16(26-5)10-8-15/h7-10,20H,6,11-12H2,1-5H3
InChIKeyXECDUOBPMGPREA-UHFFFAOYSA-N
XLogP3.06
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate (CID 20938550) is ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)NCCc2ccc(SC)cc2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate?
The InChIKey is XECDUOBPMGPREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-6-25-19(22)17-13(2)21(4)14(3)18(17)27(23,24)20-12-11-15-7-9-16(26-5)10-8-15/h7-10,20H,6,11-12H2,1-5H3.
What are the key properties of ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-[2-(4-methylsulfanylphenyl)ethylsulfamoyl]pyrrole-3-carboxylate is sourced from PubChem (CID 20938550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).