1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea

C13H18ClN5O4S2 — CID 11553263

IUPAC1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea
SMILESCCN(CC)S(=O)(=O)C1C(=O)C(NC(=O)Nc2ccsc2Cl)=NN1C
InChIInChI=1S/C13H18ClN5O4S2/c1-4-19(5-2)25(22,23)12-9(20)11(17-18(12)3)16-13(21)15-8-6-7-24-10(8)14/h6-7,12H,4-5H2,1-3H3,(H2,15,16,17,21)
InChIKeyYQEBSAKRGQQTTF-UHFFFAOYSA-N
MW407.91 g/mol
LogP1.35
Rot. Bonds5

About 1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea

1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea (PubChem CID 11553263) has the molecular formula C13H18ClN5O4S2 and a molecular weight of 407.91 g/mol. Its IUPAC name is 1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea
PubChem CID11553263
Molecular FormulaC13H18ClN5O4S2
Molecular Weight407.91 g/mol
Exact Mass407.05
IUPAC Name1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea
SMILESCCN(CC)S(=O)(=O)C1C(=O)C(NC(=O)Nc2ccsc2Cl)=NN1C
InChIInChI=1S/C13H18ClN5O4S2/c1-4-19(5-2)25(22,23)12-9(20)11(17-18(12)3)16-13(21)15-8-6-7-24-10(8)14/h6-7,12H,4-5H2,1-3H3,(H2,15,16,17,21)
InChIKeyYQEBSAKRGQQTTF-UHFFFAOYSA-N
XLogP1.35
TPSA111.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea?
The IUPAC name of 1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea (CID 11553263) is 1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea.
What is the SMILES notation for 1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea?
The canonical SMILES for 1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea is CCN(CC)S(=O)(=O)C1C(=O)C(NC(=O)Nc2ccsc2Cl)=NN1C.
What is the InChIKey of 1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea?
The InChIKey is YQEBSAKRGQQTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O4S2/c1-4-19(5-2)25(22,23)12-9(20)11(17-18(12)3)16-13(21)15-8-6-7-24-10(8)14/h6-7,12H,4-5H2,1-3H3,(H2,15,16,17,21).
What are the key properties of 1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea?
1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea has a molecular weight of 407.91 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorothiophen-3-yl)-3-[3-(diethylsulfamoyl)-2-methyl-4-oxo-3H-pyrazol-5-yl]urea is sourced from PubChem (CID 11553263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).