ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate

C18H22N2O5S — CID 17142002

IUPACethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C18H22N2O5S/c1-2-23-17(22)9-8-16(21)20-18(26)19-13-5-3-6-14(11-13)25-12-15-7-4-10-24-15/h3,5-6,8-9,11,15H,2,4,7,10,12H2,1H3,(H2,19,20,21,26)/b9-8+
InChIKeyOHUSKXNWXCYSDU-CMDGGOBGSA-N
MW378.45 g/mol
LogP2.18
Rot. Bonds7

About ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate

ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate (PubChem CID 17142002) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate
PubChem CID17142002
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NC(=S)Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C18H22N2O5S/c1-2-23-17(22)9-8-16(21)20-18(26)19-13-5-3-6-14(11-13)25-12-15-7-4-10-24-15/h3,5-6,8-9,11,15H,2,4,7,10,12H2,1H3,(H2,19,20,21,26)/b9-8+
InChIKeyOHUSKXNWXCYSDU-CMDGGOBGSA-N
XLogP2.18
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 17142000
3-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17142058
ethyl (E)-4-oxo-4-[[3-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17123685
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 17141971
ethyl (E)-4-[[3-(3-methylbutoxy)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17097399
3-bromo-4-methoxy-N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 17141980
2-(ethylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54820938
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
4-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119284123
2-(methylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide;hydrochloride
CID 119713691
2-(3-methylphenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 17141875
3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 4958040

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate (CID 17142002) is ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate is CCOC(=O)/C=C/C(=O)NC(=S)Nc1cccc(OCC2CCCO2)c1.
What is the InChIKey of ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate?
The InChIKey is OHUSKXNWXCYSDU-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-2-23-17(22)9-8-16(21)20-18(26)19-13-5-3-6-14(11-13)25-12-15-7-4-10-24-15/h3,5-6,8-9,11,15H,2,4,7,10,12H2,1H3,(H2,19,20,21,26)/b9-8+.
What are the key properties of ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate?
ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate has a molecular weight of 378.45 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]but-2-enoate is sourced from PubChem (CID 17142002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).