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

C20H20N2O6S — CID 5055645

IUPACmethyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C20H20N2O6S/c1-11(23)22-8-7-12-16(9-22)29-19(17(12)20(25)26-2)21-18(24)15-10-27-13-5-3-4-6-14(13)28-15/h3-6,15H,7-10H2,1-2H3,(H,21,24)
InChIKeyMNZKLHSREDJTKZ-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.22
Rot. Bonds3

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

methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 5055645) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID5055645
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Namemethyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C20H20N2O6S/c1-11(23)22-8-7-12-16(9-22)29-19(17(12)20(25)26-2)21-18(24)15-10-27-13-5-3-4-6-14(13)28-15/h3-6,15H,7-10H2,1-2H3,(H,21,24)
InChIKeyMNZKLHSREDJTKZ-UHFFFAOYSA-N
XLogP2.22
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 5055645) is methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is MNZKLHSREDJTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-11(23)22-8-7-12-16(9-22)29-19(17(12)20(25)26-2)21-18(24)15-10-27-13-5-3-4-6-14(13)28-15/h3-6,15H,7-10H2,1-2H3,(H,21,24).
What are the key properties of methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 5055645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).