ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate

C16H16N2O3S — CID 23855245

IUPACethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1CC2=C(C1=S)C(c1ccccc1)CC(=O)N2
InChIInChI=1S/C16H16N2O3S/c1-2-21-16(20)18-9-12-14(15(18)22)11(8-13(19)17-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,17,19)
InChIKeyNPYZGULQTQOPQV-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.34
Rot. Bonds2

About ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate

ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 23855245) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID23855245
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Nameethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1CC2=C(C1=S)C(c1ccccc1)CC(=O)N2
InChIInChI=1S/C16H16N2O3S/c1-2-21-16(20)18-9-12-14(15(18)22)11(8-13(19)17-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,17,19)
InChIKeyNPYZGULQTQOPQV-UHFFFAOYSA-N
XLogP2.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.34
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 ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 23855245) is ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate is CCOC(=O)N1CC2=C(C1=S)C(c1ccccc1)CC(=O)N2.
What is the InChIKey of ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is NPYZGULQTQOPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-2-21-16(20)18-9-12-14(15(18)22)11(8-13(19)17-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,17,19).
What are the key properties of ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 23855245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).