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

C15H13ClN2O3S — CID 23800276

IUPACmethyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)N1CC2=C(C1=S)C(c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C15H13ClN2O3S/c1-21-15(20)18-7-11-13(14(18)22)10(6-12(19)17-11)8-2-4-9(16)5-3-8/h2-5,10H,6-7H2,1H3,(H,17,19)
InChIKeyFWFSVJBEDNRTAU-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.61
Rot. Bonds1

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

methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 23800276) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID23800276
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Namemethyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)N1CC2=C(C1=S)C(c1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C15H13ClN2O3S/c1-21-15(20)18-7-11-13(14(18)22)10(6-12(19)17-11)8-2-4-9(16)5-3-8/h2-5,10H,6-7H2,1H3,(H,17,19)
InChIKeyFWFSVJBEDNRTAU-UHFFFAOYSA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 23800276) is methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate is COC(=O)N1CC2=C(C1=S)C(c1ccc(Cl)cc1)CC(=O)N2.
What is the InChIKey of methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is FWFSVJBEDNRTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c1-21-15(20)18-7-11-13(14(18)22)10(6-12(19)17-11)8-2-4-9(16)5-3-8/h2-5,10H,6-7H2,1H3,(H,17,19).
What are the key properties of methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate?
methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 336.80 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-2-oxo-5-sulfanylidene-1,3,4,7-tetrahydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 23800276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).