ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate

C16H22N2O4S2 — CID 20923423

IUPACethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1sccc1C
InChIInChI=1S/C16H22N2O4S2/c1-5-22-16(19)14-11(3)18-12(4)15(14)24(20,21)17-8-6-13-10(2)7-9-23-13/h7,9,17-18H,5-6,8H2,1-4H3
InChIKeyQFRJOCMIMJCABW-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.70
Rot. Bonds7

About ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 20923423) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate
PubChem CID20923423
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC Nameethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1sccc1C
InChIInChI=1S/C16H22N2O4S2/c1-5-22-16(19)14-11(3)18-12(4)15(14)24(20,21)17-8-6-13-10(2)7-9-23-13/h7,9,17-18H,5-6,8H2,1-4H3
InChIKeyQFRJOCMIMJCABW-UHFFFAOYSA-N
XLogP2.70
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate (CID 20923423) is ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCCc1sccc1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is QFRJOCMIMJCABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-5-22-16(19)14-11(3)18-12(4)15(14)24(20,21)17-8-6-13-10(2)7-9-23-13/h7,9,17-18H,5-6,8H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 370.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20923423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).