methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C22H31N3O4S2 — CID 45488209

IUPACmethyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCCN(C)C)sc2c1CCN(CC(C)c1ccccc1)C2
InChIInChI=1S/C22H31N3O4S2/c1-16(17-8-6-5-7-9-17)14-25-12-10-18-19(15-25)30-22(20(18)21(26)29-4)31(27,28)23-11-13-24(2)3/h5-9,16,23H,10-15H2,1-4H3
InChIKeyZIBSVFOTSWVCOY-UHFFFAOYSA-N
MW465.64 g/mol
LogP2.54
Rot. Bonds9

About methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 45488209) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID45488209
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC Namemethyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(S(=O)(=O)NCCN(C)C)sc2c1CCN(CC(C)c1ccccc1)C2
InChIInChI=1S/C22H31N3O4S2/c1-16(17-8-6-5-7-9-17)14-25-12-10-18-19(15-25)30-22(20(18)21(26)29-4)31(27,28)23-11-13-24(2)3/h5-9,16,23H,10-15H2,1-4H3
InChIKeyZIBSVFOTSWVCOY-UHFFFAOYSA-N
XLogP2.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-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-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 45488209) is methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(S(=O)(=O)NCCN(C)C)sc2c1CCN(CC(C)c1ccccc1)C2.
What is the InChIKey of methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is ZIBSVFOTSWVCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c1-16(17-8-6-5-7-9-17)14-25-12-10-18-19(15-25)30-22(20(18)21(26)29-4)31(27,28)23-11-13-24(2)3/h5-9,16,23H,10-15H2,1-4H3.
What are the key properties of methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 465.64 g/mol, XLogP of 2.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(dimethylamino)ethylsulfamoyl]-6-(2-phenylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 45488209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).