ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate

C19H20N2O5S — CID 42643699

IUPACethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5S/c1-3-26-19(23)17(12(2)22)18(27-16-7-5-4-6-15(16)20)13-8-10-14(11-9-13)21(24)25/h4-11,17-18H,3,20H2,1-2H3
InChIKeyMGZUOWTXOMRURO-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.78
Rot. Bonds8

About ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate

ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate (PubChem CID 42643699) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate
PubChem CID42643699
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Nameethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5S/c1-3-26-19(23)17(12(2)22)18(27-16-7-5-4-6-15(16)20)13-8-10-14(11-9-13)21(24)25/h4-11,17-18H,3,20H2,1-2H3
InChIKeyMGZUOWTXOMRURO-UHFFFAOYSA-N
XLogP3.78
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
ethyl 2-[(2-aminophenyl)sulfanyl-(2-chlorophenyl)methyl]-3-oxobutanoate
CID 42643700
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
(3S)-3-(2-aminophenyl)sulfanyl-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 6977327
3-[(2-aminophenyl)sulfanyl-(2-nitrophenyl)methyl]pentane-2,4-dione
CID 42646314
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate (CID 42643699) is ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate?
The InChIKey is MGZUOWTXOMRURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-3-26-19(23)17(12(2)22)18(27-16-7-5-4-6-15(16)20)13-8-10-14(11-9-13)21(24)25/h4-11,17-18H,3,20H2,1-2H3.
What are the key properties of ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate?
ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate has a molecular weight of 388.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-aminophenyl)sulfanyl-(4-nitrophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 42643699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).