ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane

C17H25NO2S — CID 143539241

IUPACethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane
SMILESC.CCOC(=O)C(=C(C)C)C(NC(C)=S)c1ccccc1
InChIInChI=1S/C16H21NO2S.CH4/c1-5-19-16(18)14(11(2)3)15(17-12(4)20)13-9-7-6-8-10-13;/h6-10,15H,5H2,1-4H3,(H,17,20);1H4
InChIKeyDSQUKKWRVCPOFN-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.20
Rot. Bonds5

About ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane

ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane (PubChem CID 143539241) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane.

Molecular Properties

Compound Nameethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane
PubChem CID143539241
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nameethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane
SMILESC.CCOC(=O)C(=C(C)C)C(NC(C)=S)c1ccccc1
InChIInChI=1S/C16H21NO2S.CH4/c1-5-19-16(18)14(11(2)3)15(17-12(4)20)13-9-7-6-8-10-13;/h6-10,15H,5H2,1-4H3,(H,17,20);1H4
InChIKeyDSQUKKWRVCPOFN-UHFFFAOYSA-N
XLogP4.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
ethyl 3-benzamido-2-oxo-3-phenylpropanoate
CID 11809094
ethyl 2-[[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoacetate
CID 110287113
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-ethoxyacetamide
CID 61119625
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
(2R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 61143217
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate
CID 12766611
ethyl 4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoate
CID 62114406

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane?
The IUPAC name of ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane (CID 143539241) is ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane.
What is the SMILES notation for ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane?
The canonical SMILES for ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane is C.CCOC(=O)C(=C(C)C)C(NC(C)=S)c1ccccc1.
What is the InChIKey of ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane?
The InChIKey is DSQUKKWRVCPOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S.CH4/c1-5-19-16(18)14(11(2)3)15(17-12(4)20)13-9-7-6-8-10-13;/h6-10,15H,5H2,1-4H3,(H,17,20);1H4.
What are the key properties of ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane?
ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane has a molecular weight of 307.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane is sourced from PubChem (CID 143539241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).