methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate

C13H17N3O4S2 — CID 3745405

IUPACmethyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C13H17N3O4S2/c1-13(2,3)9-7-10(15-14-9)16-22(18,19)8-5-6-21-11(8)12(17)20-4/h5-7H,1-4H3,(H2,14,15,16)
InChIKeyNVEHCSJHHWCKEH-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.36
Rot. Bonds4

About methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate

methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 3745405) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate
PubChem CID3745405
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC Namemethyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C13H17N3O4S2/c1-13(2,3)9-7-10(15-14-9)16-22(18,19)8-5-6-21-11(8)12(17)20-4/h5-7H,1-4H3,(H2,14,15,16)
InChIKeyNVEHCSJHHWCKEH-UHFFFAOYSA-N
XLogP2.36
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate (CID 3745405) is methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is NVEHCSJHHWCKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S2/c1-13(2,3)9-7-10(15-14-9)16-22(18,19)8-5-6-21-11(8)12(17)20-4/h5-7H,1-4H3,(H2,14,15,16).
What are the key properties of methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate?
methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-tert-butyl-1H-pyrazol-3-yl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 3745405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).