2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide

C23H21NO2S — CID 163810301

IUPAC2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide
SMILESCSC(c1ccccc1)C(C(=O)Nc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C23H21NO2S/c1-27-22(18-13-7-3-8-14-18)20(21(25)17-11-5-2-6-12-17)23(26)24-19-15-9-4-10-16-19/h2-16,20,22H,1H3,(H,24,26)
InChIKeyNMQVNCFQKPTDQX-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.23
Rot. Bonds7

About 2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide

2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide (PubChem CID 163810301) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide.

Molecular Properties

Compound Name2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide
PubChem CID163810301
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide
SMILESCSC(c1ccccc1)C(C(=O)Nc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C23H21NO2S/c1-27-22(18-13-7-3-8-14-18)20(21(25)17-11-5-2-6-12-17)23(26)24-19-15-9-4-10-16-19/h2-16,20,22H,1H3,(H,24,26)
InChIKeyNMQVNCFQKPTDQX-UHFFFAOYSA-N
XLogP5.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide?
The IUPAC name of 2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide (CID 163810301) is 2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide.
What is the SMILES notation for 2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide?
The canonical SMILES for 2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide is CSC(c1ccccc1)C(C(=O)Nc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide?
The InChIKey is NMQVNCFQKPTDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-27-22(18-13-7-3-8-14-18)20(21(25)17-11-5-2-6-12-17)23(26)24-19-15-9-4-10-16-19/h2-16,20,22H,1H3,(H,24,26).
What are the key properties of 2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide?
2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide has a molecular weight of 375.49 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-methylsulfanyl-N,3-diphenylpropanamide is sourced from PubChem (CID 163810301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).