methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate

C27H27N3O2S — CID 101144444

IUPACmethyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1C(CCN1C(=S)NCc1ccccc1)C(c1ccccc1)N2
InChIInChI=1S/C27H27N3O2S/c1-32-26(31)20-12-13-23-22(16-20)25-21(24(29-23)19-10-6-3-7-11-19)14-15-30(25)27(33)28-17-18-8-4-2-5-9-18/h2-13,16,21,24-25,29H,14-15,17H2,1H3,(H,28,33)
InChIKeyMDWFINBOCLLJIL-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.08
Rot. Bonds4

About methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate

methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate (PubChem CID 101144444) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
PubChem CID101144444
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Namemethyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1C(CCN1C(=S)NCc1ccccc1)C(c1ccccc1)N2
InChIInChI=1S/C27H27N3O2S/c1-32-26(31)20-12-13-23-22(16-20)25-21(24(29-23)19-10-6-3-7-11-19)14-15-30(25)27(33)28-17-18-8-4-2-5-9-18/h2-13,16,21,24-25,29H,14-15,17H2,1H3,(H,28,33)
InChIKeyMDWFINBOCLLJIL-UHFFFAOYSA-N
XLogP5.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-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 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
The IUPAC name of methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate (CID 101144444) is methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate.
What is the SMILES notation for methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
The canonical SMILES for methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate is COC(=O)c1ccc2c(c1)C1C(CCN1C(=S)NCc1ccccc1)C(c1ccccc1)N2.
What is the InChIKey of methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
The InChIKey is MDWFINBOCLLJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-32-26(31)20-12-13-23-22(16-20)25-21(24(29-23)19-10-6-3-7-11-19)14-15-30(25)27(33)28-17-18-8-4-2-5-9-18/h2-13,16,21,24-25,29H,14-15,17H2,1H3,(H,28,33).
What are the key properties of methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate?
methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzylcarbamothioyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-8-carboxylate is sourced from PubChem (CID 101144444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).