methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C22H28N4O5S2 — CID 26320086

IUPACmethyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1ccn(C)n1)C2
InChIInChI=1S/C22H28N4O5S2/c1-25-12-10-17(24-25)20(27)26-13-9-16-18(14-26)32-22(19(16)21(28)31-2)33(29,30)23-11-8-15-6-4-3-5-7-15/h6,10,12,23H,3-5,7-9,11,13-14H2,1-2H3
InChIKeyXMJQVASNLSCJHC-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.64
Rot. Bonds7

About methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 26320086) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID26320086
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC Namemethyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1ccn(C)n1)C2
InChIInChI=1S/C22H28N4O5S2/c1-25-12-10-17(24-25)20(27)26-13-9-16-18(14-26)32-22(19(16)21(28)31-2)33(29,30)23-11-8-15-6-4-3-5-7-15/h6,10,12,23H,3-5,7-9,11,13-14H2,1-2H3
InChIKeyXMJQVASNLSCJHC-UHFFFAOYSA-N
XLogP2.64
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 26320086) is methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NCCC2=CCCCC2)sc2c1CCN(C(=O)c1ccn(C)n1)C2.
What is the InChIKey of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is XMJQVASNLSCJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-25-12-10-17(24-25)20(27)26-13-9-16-18(14-26)32-22(19(16)21(28)31-2)33(29,30)23-11-8-15-6-4-3-5-7-15/h6,10,12,23H,3-5,7-9,11,13-14H2,1-2H3.
What are the key properties of methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclohexen-1-yl)ethylsulfamoyl]-6-(1-methylpyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 26320086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).