methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate

C25H19N3O3S — CID 996799

IUPACmethyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C25H19N3O3S/c1-31-24(30)17-11-13-18(14-12-17)26-25(32)28-23(29)20-15-22(16-7-3-2-4-8-16)27-21-10-6-5-9-19(20)21/h2-15H,1H3,(H2,26,28,29,32)
InChIKeyVKXGPLFAXZZVQV-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.82
Rot. Bonds4

About methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate

methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate (PubChem CID 996799) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate
PubChem CID996799
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Namemethyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIInChI=1S/C25H19N3O3S/c1-31-24(30)17-11-13-18(14-12-17)26-25(32)28-23(29)20-15-22(16-7-3-2-4-8-16)27-21-10-6-5-9-19(20)21/h2-15H,1H3,(H2,26,28,29,32)
InChIKeyVKXGPLFAXZZVQV-UHFFFAOYSA-N
XLogP4.82
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate (CID 996799) is methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1.
What is the InChIKey of methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate?
The InChIKey is VKXGPLFAXZZVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-31-24(30)17-11-13-18(14-12-17)26-25(32)28-23(29)20-15-22(16-7-3-2-4-8-16)27-21-10-6-5-9-19(20)21/h2-15H,1H3,(H2,26,28,29,32).
What are the key properties of methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate?
methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate has a molecular weight of 441.51 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-phenylquinoline-4-carbonyl)carbamothioylamino]benzoate is sourced from PubChem (CID 996799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).