[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate

C26H24N2O5S — CID 27354846

IUPAC[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
SMILESCSc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2cccc(C)c2)cc1NC(C)=O
InChIInChI=1S/C26H24N2O5S/c1-16-7-6-8-19(13-16)25(31)28-21-10-5-4-9-20(21)26(32)33-15-23(30)18-11-12-24(34-3)22(14-18)27-17(2)29/h4-14H,15H2,1-3H3,(H,27,29)(H,28,31)
InChIKeyQUMSHRBOQUSWGB-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.97
Rot. Bonds8

About [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate (PubChem CID 27354846) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
PubChem CID27354846
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
SMILESCSc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2cccc(C)c2)cc1NC(C)=O
InChIInChI=1S/C26H24N2O5S/c1-16-7-6-8-19(13-16)25(31)28-21-10-5-4-9-20(21)26(32)33-15-23(30)18-11-12-24(34-3)22(14-18)27-17(2)29/h4-14H,15H2,1-3H3,(H,27,29)(H,28,31)
InChIKeyQUMSHRBOQUSWGB-UHFFFAOYSA-N
XLogP4.97
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate with MolForge

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 42976841
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24526075
2-chloroprop-2-enyl 2-[(3-methylbenzoyl)amino]benzoate
CID 46678769
[2-(4-methylphenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 955166
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 7982581
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 7457283
[2-(3-methoxyphenyl)-2-oxoethyl] 2-benzamidobenzoate
CID 1217734
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
[2-(3-methylanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3493766
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 27348164
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 2606152

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate?
The IUPAC name of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate (CID 27354846) is [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate.
What is the SMILES notation for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate?
The canonical SMILES for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate is CSc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2cccc(C)c2)cc1NC(C)=O.
What is the InChIKey of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate?
The InChIKey is QUMSHRBOQUSWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-16-7-6-8-19(13-16)25(31)28-21-10-5-4-9-20(21)26(32)33-15-23(30)18-11-12-24(34-3)22(14-18)27-17(2)29/h4-14H,15H2,1-3H3,(H,27,29)(H,28,31).
What are the key properties of [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate?
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate has a molecular weight of 476.55 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 27354846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).