dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate

C17H15ClN2O5S — CID 23937341

IUPACdimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)NC2=C(C(=S)N(C(=O)OC)C2)C1c1ccccc1Cl
InChIInChI=1S/C17H15ClN2O5S/c1-24-16(22)13-11(8-5-3-4-6-9(8)18)12-10(19-14(13)21)7-20(15(12)26)17(23)25-2/h3-6,11,13H,7H2,1-2H3,(H,19,21)
InChIKeyBHQDUHCECZEDTM-UHFFFAOYSA-N
MW394.84 g/mol
LogP2.01
Rot. Bonds2

About dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate

dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate (PubChem CID 23937341) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
PubChem CID23937341
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Namedimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
SMILESCOC(=O)C1C(=O)NC2=C(C(=S)N(C(=O)OC)C2)C1c1ccccc1Cl
InChIInChI=1S/C17H15ClN2O5S/c1-24-16(22)13-11(8-5-3-4-6-9(8)18)12-10(19-14(13)21)7-20(15(12)26)17(23)25-2/h3-6,11,13H,7H2,1-2H3,(H,19,21)
InChIKeyBHQDUHCECZEDTM-UHFFFAOYSA-N
XLogP2.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate?
The IUPAC name of dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate (CID 23937341) is dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate is COC(=O)C1C(=O)NC2=C(C(=S)N(C(=O)OC)C2)C1c1ccccc1Cl.
What is the InChIKey of dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate?
The InChIKey is BHQDUHCECZEDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-24-16(22)13-11(8-5-3-4-6-9(8)18)12-10(19-14(13)21)7-20(15(12)26)17(23)25-2/h3-6,11,13H,7H2,1-2H3,(H,19,21).
What are the key properties of dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate?
dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate has a molecular weight of 394.84 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 23937341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).