methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate

C16H16N2O3S — CID 23960651

IUPACmethyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)N1CC2=C(C1=S)C(c1ccc(C)cc1)CC(=O)N2
InChIInChI=1S/C16H16N2O3S/c1-9-3-5-10(6-4-9)11-7-13(19)17-12-8-18(16(20)21-2)15(22)14(11)12/h3-6,11H,7-8H2,1-2H3,(H,17,19)
InChIKeyRALMUUNDCRNKJG-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.26
Rot. Bonds1

About methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate

methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 23960651) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID23960651
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namemethyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)N1CC2=C(C1=S)C(c1ccc(C)cc1)CC(=O)N2
InChIInChI=1S/C16H16N2O3S/c1-9-3-5-10(6-4-9)11-7-13(19)17-12-8-18(16(20)21-2)15(22)14(11)12/h3-6,11H,7-8H2,1-2H3,(H,17,19)
InChIKeyRALMUUNDCRNKJG-UHFFFAOYSA-N
XLogP2.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 23960651) is methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate is COC(=O)N1CC2=C(C1=S)C(c1ccc(C)cc1)CC(=O)N2.
What is the InChIKey of methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is RALMUUNDCRNKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-9-3-5-10(6-4-9)11-7-13(19)17-12-8-18(16(20)21-2)15(22)14(11)12/h3-6,11H,7-8H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 23960651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).