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

C19H20FNO3S — CID 42643698

IUPACethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c1-3-24-19(23)17(12(2)22)18(13-8-10-14(20)11-9-13)25-16-7-5-4-6-15(16)21/h4-11,17-18H,3,21H2,1-2H3
InChIKeyQUBBWTGDPCSUGI-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.01
Rot. Bonds7

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

ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate (PubChem CID 42643698) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate
PubChem CID42643698
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Nameethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S/c1-3-24-19(23)17(12(2)22)18(13-8-10-14(20)11-9-13)25-16-7-5-4-6-15(16)21/h4-11,17-18H,3,21H2,1-2H3
InChIKeyQUBBWTGDPCSUGI-UHFFFAOYSA-N
XLogP4.01
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(3-Aminobenzoyl)-4-fluorophenyl]sulfanylmethyl]-2-ethylhexyl] acetate
CID 143885351
Ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 132518258
3-[(2-Aminophenyl)sulfanyl-(4-fluorophenyl)methyl]pentane-2,4-dione
CID 42646558
2-(2-Amino-4-fluorophenyl)sulfanyl-2-phenylacetic acid
CID 61320486
Methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 64566221
3-(2-Amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid
CID 64566222
Methyl 3-(4-amino-2-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 64566425
Methyl 3-(3-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 64566429
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate
CID 71739138
Ethyl 4-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepine-2-carboxylate
CID 73057268
Methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 79128142
Methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 79129163

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate (CID 42643698) is ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(Sc1ccccc1N)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate?
The InChIKey is QUBBWTGDPCSUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-3-24-19(23)17(12(2)22)18(13-8-10-14(20)11-9-13)25-16-7-5-4-6-15(16)21/h4-11,17-18H,3,21H2,1-2H3.
What are the key properties of ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate?
ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate has a molecular weight of 361.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 42643698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).