[2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate

C24H21N3O4S — CID 19059169

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O4S/c1-16(28)17-7-11-20(12-8-17)25-22(29)15-31-23(30)18-9-13-21(14-10-18)27-24(32)26-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,25,29)(H2,26,27,32)
InChIKeyOCVMNDPEXZWOHM-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.49
Rot. Bonds7

About [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate

[2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate (PubChem CID 19059169) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
PubChem CID19059169
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O4S/c1-16(28)17-7-11-20(12-8-17)25-22(29)15-31-23(30)18-9-13-21(14-10-18)27-24(32)26-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,25,29)(H2,26,27,32)
InChIKeyOCVMNDPEXZWOHM-UHFFFAOYSA-N
XLogP4.49
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate
CID 19059156
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
(2-anilino-2-oxoethyl) 4-iodobenzoate
CID 2505448
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-(4-chloroanilino)-2-oxoethyl] 4-(phenylcarbamoylamino)benzoate
CID 19059171
[2-(4-acetylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2427007
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
[2-(4-acetamidoanilino)-2-oxoethyl] 4-iodobenzoate
CID 2505523
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
[2-(4-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803201

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate (CID 19059169) is [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate is CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate?
The InChIKey is OCVMNDPEXZWOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-16(28)17-7-11-20(12-8-17)25-22(29)15-31-23(30)18-9-13-21(14-10-18)27-24(32)26-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,25,29)(H2,26,27,32).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate?
[2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate has a molecular weight of 447.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 4-(phenylcarbamothioylamino)benzoate is sourced from PubChem (CID 19059169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).