methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H30N4O5S2 — CID 42430655

IUPACmethyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(CC(C)C)[nH]n1)C2
InChIInChI=1S/C21H30N4O5S2/c1-6-25(7-2)32(28,29)21-18(20(27)30-5)15-8-9-24(12-17(15)31-21)19(26)16-11-14(22-23-16)10-13(3)4/h11,13H,6-10,12H2,1-5H3,(H,22,23)
InChIKeyGYPCGAQURSQWTN-UHFFFAOYSA-N
MW482.63 g/mol
LogP2.69
Rot. Bonds8

About methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 42430655) has the molecular formula C21H30N4O5S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID42430655
Molecular FormulaC21H30N4O5S2
Molecular Weight482.63 g/mol
Exact Mass482.17
IUPAC Namemethyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(CC(C)C)[nH]n1)C2
InChIInChI=1S/C21H30N4O5S2/c1-6-25(7-2)32(28,29)21-18(20(27)30-5)15-8-9-24(12-17(15)31-21)19(26)16-11-14(22-23-16)10-13(3)4/h11,13H,6-10,12H2,1-5H3,(H,22,23)
InChIKeyGYPCGAQURSQWTN-UHFFFAOYSA-N
XLogP2.69
TPSA112.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 42430655) is methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCN(CC)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(CC(C)C)[nH]n1)C2.
What is the InChIKey of methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is GYPCGAQURSQWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S2/c1-6-25(7-2)32(28,29)21-18(20(27)30-5)15-8-9-24(12-17(15)31-21)19(26)16-11-14(22-23-16)10-13(3)4/h11,13H,6-10,12H2,1-5H3,(H,22,23).
What are the key properties of methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diethylsulfamoyl)-6-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 42430655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).