[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate

C16H19NO4S — CID 46644651

IUPAC[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(C)C(=O)c1ccc(CNC(C)=O)s1
InChIInChI=1S/C16H19NO4S/c1-4-5-6-7-15(19)21-11(2)16(20)14-9-8-13(22-14)10-17-12(3)18/h4-9,11H,10H2,1-3H3,(H,17,18)/b5-4+,7-6+
InChIKeyPXVRFUWQSGIJNX-YTXTXJHMSA-N
MW321.40 g/mol
LogP2.63
Rot. Bonds7

About [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 46644651) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID46644651
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OC(C)C(=O)c1ccc(CNC(C)=O)s1
InChIInChI=1S/C16H19NO4S/c1-4-5-6-7-15(19)21-11(2)16(20)14-9-8-13(22-14)10-17-12(3)18/h4-9,11H,10H2,1-3H3,(H,17,18)/b5-4+,7-6+
InChIKeyPXVRFUWQSGIJNX-YTXTXJHMSA-N
XLogP2.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 55448619
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46603136
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 46644557
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55448922
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 46644670
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55448403
[(2S)-1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 41082501
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55448764
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46644555
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 43034437
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 55448186
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 46645247

Frequently Asked Questions

What is the IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate (CID 46644651) is [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OC(C)C(=O)c1ccc(CNC(C)=O)s1.
What is the InChIKey of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is PXVRFUWQSGIJNX-YTXTXJHMSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-4-5-6-7-15(19)21-11(2)16(20)14-9-8-13(22-14)10-17-12(3)18/h4-9,11H,10H2,1-3H3,(H,17,18)/b5-4+,7-6+.
What are the key properties of [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate?
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 321.40 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 46644651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).