[4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate

C19H17F2NO4S — CID 123935726

IUPAC[4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate
SMILESCSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(C)NC(C)=O
InChIInChI=1S/C19H17F2NO4S/c1-10(22-11(2)23)18(24)26-17-7-4-12(8-15(17)19(25)27-3)14-6-5-13(20)9-16(14)21/h4-10H,1-3H3,(H,22,23)
InChIKeyQZJYZXQXGCIBAP-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.57
Rot. Bonds5

About [4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate

[4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate (PubChem CID 123935726) has the molecular formula C19H17F2NO4S and a molecular weight of 393.41 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate
PubChem CID123935726
Molecular FormulaC19H17F2NO4S
Molecular Weight393.41 g/mol
Exact Mass393.08
IUPAC Name[4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate
SMILESCSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(C)NC(C)=O
InChIInChI=1S/C19H17F2NO4S/c1-10(22-11(2)23)18(24)26-17-7-4-12(8-15(17)19(25)27-3)14-6-5-13(20)9-16(14)21/h4-10H,1-3H3,(H,22,23)
InChIKeyQZJYZXQXGCIBAP-UHFFFAOYSA-N
XLogP3.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
CID 144552933
ethyl 2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoate
CID 59487563
[2-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] acetate
CID 59487836
[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
CID 123921466
[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate
CID 89132993
ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[2-acetyloxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoate
CID 59487670
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
(2R)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-propan-2-yloxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 57345142
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 59487661
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535693
2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308
1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
CID 59168437

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate?
The IUPAC name of [4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate (CID 123935726) is [4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate.
What is the SMILES notation for [4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate?
The canonical SMILES for [4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate is CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(C)NC(C)=O.
What is the InChIKey of [4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate?
The InChIKey is QZJYZXQXGCIBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4S/c1-10(22-11(2)23)18(24)26-17-7-4-12(8-15(17)19(25)27-3)14-6-5-13(20)9-16(14)21/h4-10H,1-3H3,(H,22,23).
What are the key properties of [4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate?
[4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate has a molecular weight of 393.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)-2-methylsulfanylcarbonylphenyl] 2-acetamidopropanoate is sourced from PubChem (CID 123935726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).