methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C25H25ClN2O5S — CID 12006081

IUPACmethyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2.Cl
InChIInChI=1S/C25H24N2O5S.ClH/c1-30-25(29)22-17-11-12-27(13-16-7-3-2-4-8-16)14-21(17)33-24(22)26-23(28)20-15-31-18-9-5-6-10-19(18)32-20;/h2-10,20H,11-15H2,1H3,(H,26,28);1H
InChIKeyHMAXEFWRLIXRTK-UHFFFAOYSA-N
MW501.00 g/mol
LogP4.29
Rot. Bonds5

About methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 12006081) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
PubChem CID12006081
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Namemethyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2.Cl
InChIInChI=1S/C25H24N2O5S.ClH/c1-30-25(29)22-17-11-12-27(13-16-7-3-2-4-8-16)14-21(17)33-24(22)26-23(28)20-15-31-18-9-5-6-10-19(18)32-20;/h2-10,20H,11-15H2,1H3,(H,26,28);1H
InChIKeyHMAXEFWRLIXRTK-UHFFFAOYSA-N
XLogP4.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 12006081) is methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is COC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2.Cl.
What is the InChIKey of methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
The InChIKey is HMAXEFWRLIXRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S.ClH/c1-30-25(29)22-17-11-12-27(13-16-7-3-2-4-8-16)14-21(17)33-24(22)26-23(28)20-15-31-18-9-5-6-10-19(18)32-20;/h2-10,20H,11-15H2,1H3,(H,26,28);1H.
What are the key properties of methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?
methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 501.00 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-benzyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 12006081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).