ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate

C14H17NO3S — CID 137103737

IUPACethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)/C(=N/C)c1ccc(S)cc1
InChIInChI=1S/C14H17NO3S/c1-4-18-14(17)12(9(2)16)13(15-3)10-5-7-11(19)8-6-10/h5-8,12,19H,4H2,1-3H3/b15-13+
InChIKeyJMIBRPXCTXKPIZ-FYWRMAATSA-N
MW279.36 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate

ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate (PubChem CID 137103737) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate
PubChem CID137103737
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Nameethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)/C(=N/C)c1ccc(S)cc1
InChIInChI=1S/C14H17NO3S/c1-4-18-14(17)12(9(2)16)13(15-3)10-5-7-11(19)8-6-10/h5-8,12,19H,4H2,1-3H3/b15-13+
InChIKeyJMIBRPXCTXKPIZ-FYWRMAATSA-N
XLogP2.16
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
ethyl 4-(4-sulfanylphenyl)benzoate
CID 70674807
ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
CID 2756667
ethyl 2-(4-acetylphenyl)-3-oxobutanoate
CID 16663890
ethyl (2S)-3-oxo-2-(thiophene-2-carbonyl)butanoate
CID 98044566
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
ethanol;ethyl 2-(4-sulfanylbenzoyl)benzoate
CID 23451891
2-amino-3-[1-(4-sulfanylphenyl)ethylideneamino]propanoic acid
CID 137082129
ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate
CID 59915507
ethyl 2-acetyl-3-oxo-4-phenoxybutanoate
CID 13285458
ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate
CID 98099859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate (CID 137103737) is ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)/C(=N/C)c1ccc(S)cc1.
What is the InChIKey of ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate?
The InChIKey is JMIBRPXCTXKPIZ-FYWRMAATSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-4-18-14(17)12(9(2)16)13(15-3)10-5-7-11(19)8-6-10/h5-8,12,19H,4H2,1-3H3/b15-13+.
What are the key properties of ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate?
ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate has a molecular weight of 279.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-methyl-C-(4-sulfanylphenyl)carbonimidoyl]-3-oxobutanoate is sourced from PubChem (CID 137103737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).