methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate

C20H22N4O4S2 — CID 72718543

IUPACmethyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCCn1nc(-c2ccccn2)c2c1CCCC2
InChIInChI=1S/C20H22N4O4S2/c1-28-20(25)19-17(9-13-29-19)30(26,27)22-11-12-24-16-8-3-2-6-14(16)18(23-24)15-7-4-5-10-21-15/h4-5,7,9-10,13,22H,2-3,6,8,11-12H2,1H3
InChIKeyXESHHQHLJLCAJT-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.65
Rot. Bonds7

About methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate

methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate (PubChem CID 72718543) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate
PubChem CID72718543
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Namemethyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCCn1nc(-c2ccccn2)c2c1CCCC2
InChIInChI=1S/C20H22N4O4S2/c1-28-20(25)19-17(9-13-29-19)30(26,27)22-11-12-24-16-8-3-2-6-14(16)18(23-24)15-7-4-5-10-21-15/h4-5,7,9-10,13,22H,2-3,6,8,11-12H2,1H3
InChIKeyXESHHQHLJLCAJT-UHFFFAOYSA-N
XLogP2.65
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 45489020
Cyclohexyl 2-thiophen-2-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137639094
Butyl 2-thiophen-2-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137639359
Ethyl 3-{[(pyridin-2-ylmethyl)amino]sulfonyl}-1-benzothiophene-2-carboxylate
CID 16956759
methyl 3-(N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)sulfamoyl)thiophene-2-carboxylate
CID 71790798
methyl 4-(N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)sulfamoyl)benzoate
CID 71790799
methyl 3-(N-(2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 71807972
methyl 4-(N-(2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)benzoate
CID 71807977
methyl 3-(N-((1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl)sulfamoyl)thiophene-2-carboxylate
CID 71808356
methyl 4-(N-(2-(5-cyclopropyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)benzoate
CID 72718646
methyl 3-(N-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 86266427
methyl 4-(N-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)sulfamoyl)benzoate
CID 86266428

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate (CID 72718543) is methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCCn1nc(-c2ccccn2)c2c1CCCC2.
What is the InChIKey of methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is XESHHQHLJLCAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-28-20(25)19-17(9-13-29-19)30(26,27)22-11-12-24-16-8-3-2-6-14(16)18(23-24)15-7-4-5-10-21-15/h4-5,7,9-10,13,22H,2-3,6,8,11-12H2,1H3.
What are the key properties of methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 72718543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).