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

C16H15ClN2O3S — CID 23965989

IUPACethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1CC2=C(C1=S)C(c1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C16H15ClN2O3S/c1-2-22-16(21)19-8-12-14(15(19)23)10(7-13(20)18-12)9-5-3-4-6-11(9)17/h3-6,10H,2,7-8H2,1H3,(H,18,20)
InChIKeySLUXTQWCGGWABR-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.00
Rot. Bonds2

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

ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 23965989) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID23965989
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Nameethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)N1CC2=C(C1=S)C(c1ccccc1Cl)CC(=O)N2
InChIInChI=1S/C16H15ClN2O3S/c1-2-22-16(21)19-8-12-14(15(19)23)10(7-13(20)18-12)9-5-3-4-6-11(9)17/h3-6,10H,2,7-8H2,1H3,(H,18,20)
InChIKeySLUXTQWCGGWABR-UHFFFAOYSA-N
XLogP3.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

Methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 23800276
Ethyl 2-oxo-4-phenyl-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 23855245
Ethyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 23878603
Dimethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 23937341
Methyl 4-(4-methylphenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 23960651
6-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 24047362

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 23965989) is ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate is CCOC(=O)N1CC2=C(C1=S)C(c1ccccc1Cl)CC(=O)N2.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is SLUXTQWCGGWABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-2-22-16(21)19-8-12-14(15(19)23)10(7-13(20)18-12)9-5-3-4-6-11(9)17/h3-6,10H,2,7-8H2,1H3,(H,18,20).
What are the key properties of ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 350.83 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 23965989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).