methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C19H32N2O4S2 — CID 25294059

IUPACmethyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCCCN(C)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(CCC(C)C)C2
InChIInChI=1S/C19H32N2O4S2/c1-6-7-10-20(4)27(23,24)19-17(18(22)25-5)15-9-12-21(11-8-14(2)3)13-16(15)26-19/h14H,6-13H2,1-5H3
InChIKeyJWQURZZXPPFYST-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.36
Rot. Bonds9

About methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 25294059) has the molecular formula C19H32N2O4S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID25294059
Molecular FormulaC19H32N2O4S2
Molecular Weight416.61 g/mol
Exact Mass416.18
IUPAC Namemethyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCCCN(C)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(CCC(C)C)C2
InChIInChI=1S/C19H32N2O4S2/c1-6-7-10-20(4)27(23,24)19-17(18(22)25-5)15-9-12-21(11-8-14(2)3)13-16(15)26-19/h14H,6-13H2,1-5H3
InChIKeyJWQURZZXPPFYST-UHFFFAOYSA-N
XLogP3.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 25294059) is methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCCCN(C)S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(CCC(C)C)C2.
What is the InChIKey of methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is JWQURZZXPPFYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4S2/c1-6-7-10-20(4)27(23,24)19-17(18(22)25-5)15-9-12-21(11-8-14(2)3)13-16(15)26-19/h14H,6-13H2,1-5H3.
What are the key properties of methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 416.61 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[butyl(methyl)sulfamoyl]-6-(3-methylbutyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 25294059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).