ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate

C16H20N2O3S — CID 47040152

IUPACethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)N2CCSCC2)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-21-15(19)8-5-13-3-6-14(7-4-13)17-16(20)18-9-11-22-12-10-18/h3-8H,2,9-12H2,1H3,(H,17,20)/b8-5+
InChIKeyYKUJHTWBTBAJOO-VMPITWQZSA-N
MW320.41 g/mol
LogP2.84
Rot. Bonds4

About ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate

ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate (PubChem CID 47040152) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
PubChem CID47040152
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nameethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)N2CCSCC2)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-21-15(19)8-5-13-3-6-14(7-4-13)17-16(20)18-9-11-22-12-10-18/h3-8H,2,9-12H2,1H3,(H,17,20)/b8-5+
InChIKeyYKUJHTWBTBAJOO-VMPITWQZSA-N
XLogP2.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 94163940
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CID 66931798
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CID 24612628
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CID 39978980
ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 39692779
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate (CID 47040152) is ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)N2CCSCC2)cc1.
What is the InChIKey of ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate?
The InChIKey is YKUJHTWBTBAJOO-VMPITWQZSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-21-15(19)8-5-13-3-6-14(7-4-13)17-16(20)18-9-11-22-12-10-18/h3-8H,2,9-12H2,1H3,(H,17,20)/b8-5+.
What are the key properties of ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate has a molecular weight of 320.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 47040152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).