methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate

C13H16N2O4S2 — CID 22552126

IUPACmethyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCc2sccc2C)c[nH]1
InChIInChI=1S/C13H16N2O4S2/c1-9-4-6-20-12(9)3-5-15-21(17,18)10-7-11(14-8-10)13(16)19-2/h4,6-8,14-15H,3,5H2,1-2H3
InChIKeyKIBJTNBGBDISIZ-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.69
Rot. Bonds6

About methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate

methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 22552126) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID22552126
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Namemethyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCc2sccc2C)c[nH]1
InChIInChI=1S/C13H16N2O4S2/c1-9-4-6-20-12(9)3-5-15-21(17,18)10-7-11(14-8-10)13(16)19-2/h4,6-8,14-15H,3,5H2,1-2H3
InChIKeyKIBJTNBGBDISIZ-UHFFFAOYSA-N
XLogP1.69
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate (CID 22552126) is methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCCc2sccc2C)c[nH]1.
What is the InChIKey of methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is KIBJTNBGBDISIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-9-4-6-20-12(9)3-5-15-21(17,18)10-7-11(14-8-10)13(16)19-2/h4,6-8,14-15H,3,5H2,1-2H3.
What are the key properties of methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-methylthiophen-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22552126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).