ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate

C20H21NO5S — CID 132518258

IUPACethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
SMILESCCOC(=O)C(CC(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1)C(C)=O
InChIInChI=1S/C20H21NO5S/c1-3-26-20(23)18(14(2)22)13-19(15-7-5-4-6-8-15)27-17-11-9-16(10-12-17)21(24)25/h4-12,18-19H,3,13H2,1-2H3
InChIKeyPBVYFPOGHDBGMS-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.59
Rot. Bonds9

About ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate

ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate (PubChem CID 132518258) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
PubChem CID132518258
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Nameethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
SMILESCCOC(=O)C(CC(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1)C(C)=O
InChIInChI=1S/C20H21NO5S/c1-3-26-20(23)18(14(2)22)13-19(15-7-5-4-6-8-15)27-17-11-9-16(10-12-17)21(24)25/h4-12,18-19H,3,13H2,1-2H3
InChIKeyPBVYFPOGHDBGMS-UHFFFAOYSA-N
XLogP4.59
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3'-nitro-3-oxo-5-(thiophen-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-2-carboxylate
CID 5079417
Ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
Ethyl 3-(4-methylphenylsulfanyl)-2-nitro-3-(4-nitrophenyl)propanoate
CID 129766243
Methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 134846684
Methyl 2-(4-nitrophenyl)sulfanyl-2,3-diphenylpropanoate
CID 146165732
2,2-Diphenylethenyl-(3-methoxy-3-oxopropyl)-(4-nitrophenyl)sulfanium
CID 176422797
Cyclohexanecarboxylic acid, 1-((4-nitrophenyl)sulfonyl)-, 1-methylethyl ester
CID 86462
Cycloheptanecarboxylic acid, 1-((4-nitrophenyl)sulfonyl)-, 1-methylethyl ester
CID 86463
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132201
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132202
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-(4-nitrophenyl)sulfanylpropanoate
CID 8393743
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
CID 8393744

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate?
The IUPAC name of ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate (CID 132518258) is ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate?
The canonical SMILES for ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate is CCOC(=O)C(CC(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate?
The InChIKey is PBVYFPOGHDBGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-26-20(23)18(14(2)22)13-19(15-7-5-4-6-8-15)27-17-11-9-16(10-12-17)21(24)25/h4-12,18-19H,3,13H2,1-2H3.
What are the key properties of ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate?
ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate has a molecular weight of 387.46 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate is sourced from PubChem (CID 132518258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).