ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate

C13H17N3O4S — CID 135517603

IUPACethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate
SMILESCCOC(=O)C(/C(N)=N\N=C\c1cccs1)=C(\O)OCC
InChIInChI=1S/C13H17N3O4S/c1-3-19-12(17)10(13(18)20-4-2)11(14)16-15-8-9-6-5-7-21-9/h5-8,17H,3-4H2,1-2H3,(H2,14,16)/b12-10+,15-8+
InChIKeyHIAPHYXWTPHXMA-YMNPTLGASA-N
MW311.36 g/mol
LogP1.81
Rot. Bonds7

About ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate

ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate (PubChem CID 135517603) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate
PubChem CID135517603
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate
SMILESCCOC(=O)C(/C(N)=N\N=C\c1cccs1)=C(\O)OCC
InChIInChI=1S/C13H17N3O4S/c1-3-19-12(17)10(13(18)20-4-2)11(14)16-15-8-9-6-5-7-21-9/h5-8,17H,3-4H2,1-2H3,(H2,14,16)/b12-10+,15-8+
InChIKeyHIAPHYXWTPHXMA-YMNPTLGASA-N
XLogP1.81
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(5-methylfuran-2-yl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135879882
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135475531
ethyl (Z)-2-[(Z)-N'-[(4-tert-butylphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135624244
ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 172915198
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 137269648
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(Z)-N'-[(E)-(4-phenylmethoxyphenyl)methylideneamino]carbamimidoyl]prop-2-enoate
CID 135475545
ethyl (Z)-3-ethoxy-2-[(E)-N'-[(Z)-(4-fluoro-3-phenoxyphenyl)methylideneamino]carbamimidoyl]-3-hydroxyprop-2-enoate
CID 135788588
ethyl (Z)-2-[(Z)-N'-[(Z)-dimethylaminomethylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 135992543
ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate
CID 67519069
(thiophen-2-ylmethylideneamino) acetate
CID 90903453
(E)-N-ethoxy-1-thiophen-2-ylmethanimine
CID 11344134
N,N-di(propan-2-yl)-2-(thiophen-2-ylmethylideneamino)oxyacetamide
CID 78767027

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate (CID 135517603) is ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate is CCOC(=O)C(/C(N)=N\N=C\c1cccs1)=C(\O)OCC.
What is the InChIKey of ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate?
The InChIKey is HIAPHYXWTPHXMA-YMNPTLGASA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-19-12(17)10(13(18)20-4-2)11(14)16-15-8-9-6-5-7-21-9/h5-8,17H,3-4H2,1-2H3,(H2,14,16)/b12-10+,15-8+.
What are the key properties of ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate?
ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate has a molecular weight of 311.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate is sourced from PubChem (CID 135517603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).