methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate

C24H19N3O4S — CID 163322958

IUPACmethyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C24H19N3O4S/c1-31-23(30)16-11-13-17(14-12-16)25-21(28)15-26-20-10-6-5-9-19(20)22(29)27(24(26)32)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,25,28)
InChIKeyJZINSRJICFVGSK-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.95
Rot. Bonds5

About methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate

methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate (PubChem CID 163322958) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate
PubChem CID163322958
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Namemethyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C24H19N3O4S/c1-31-23(30)16-11-13-17(14-12-16)25-21(28)15-26-20-10-6-5-9-19(20)22(29)27(24(26)32)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,25,28)
InChIKeyJZINSRJICFVGSK-UHFFFAOYSA-N
XLogP3.95
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
CID 50763335
2-(2,4-dioxo-3-phenylquinazolin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 17147912
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429419
methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
CID 22423105
methyl 4-[[2-[2,4-dioxo-3-[5-oxo-5-(propan-2-ylamino)pentyl]quinazolin-1-yl]acetyl]amino]benzoate
CID 27371261
1-ethyl-3-phenyl-2-sulfanylidenequinazolin-4-one
CID 14043337
2-[3-(4-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17027583
methyl 4-[(1-ethyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
CID 54679619
2-[4-[1-(2-anilino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]phenyl]-N-(2-methoxyethyl)acetamide
CID 50762552
methyl 4-[[2-(2-oxoquinoxalin-1-yl)acetyl]amino]benzoate
CID 26098218
2-(2,4-dioxo-3-phenylquinazolin-1-yl)-N-(2-methylphenyl)acetamide
CID 17147914
N-(4-methoxyphenyl)-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502403

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate (CID 163322958) is methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c(=S)n(-c3ccccc3)c(=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate?
The InChIKey is JZINSRJICFVGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-31-23(30)16-11-13-17(14-12-16)25-21(28)15-26-20-10-6-5-9-19(20)22(29)27(24(26)32)18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,25,28).
What are the key properties of methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate?
methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate has a molecular weight of 445.50 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 163322958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).