dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate

C19H20O4S — CID 134953589

IUPACdimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](/C=C/c1cccs1)Cc1ccccc1
InChIInChI=1S/C19H20O4S/c1-22-18(20)17(19(21)23-2)15(10-11-16-9-6-12-24-16)13-14-7-4-3-5-8-14/h3-12,15,17H,13H2,1-2H3/b11-10+/t15-/m0/s1
InChIKeyGXUMNFIOFPMEFX-NKSUMMKUSA-N
MW344.43 g/mol
LogP3.58
Rot. Bonds7

About dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate

dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate (PubChem CID 134953589) has the molecular formula C19H20O4S and a molecular weight of 344.43 g/mol. Its IUPAC name is dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate
PubChem CID134953589
Molecular FormulaC19H20O4S
Molecular Weight344.43 g/mol
Exact Mass344.11
IUPAC Namedimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H](/C=C/c1cccs1)Cc1ccccc1
InChIInChI=1S/C19H20O4S/c1-22-18(20)17(19(21)23-2)15(10-11-16-9-6-12-24-16)13-14-7-4-3-5-8-14/h3-12,15,17H,13H2,1-2H3/b11-10+/t15-/m0/s1
InChIKeyGXUMNFIOFPMEFX-NKSUMMKUSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-3-phenyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 2369783
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
(E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 102673578
dimethyl 2-[(3R)-5-thiophen-2-ylpent-1-en-3-yl]propanedioate
CID 155933734
methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate (CID 134953589) is dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H](/C=C/c1cccs1)Cc1ccccc1.
What is the InChIKey of dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate?
The InChIKey is GXUMNFIOFPMEFX-NKSUMMKUSA-N. The full InChI is InChI=1S/C19H20O4S/c1-22-18(20)17(19(21)23-2)15(10-11-16-9-6-12-24-16)13-14-7-4-3-5-8-14/h3-12,15,17H,13H2,1-2H3/b11-10+/t15-/m0/s1.
What are the key properties of dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate?
dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate has a molecular weight of 344.43 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,2R)-1-phenyl-4-thiophen-2-ylbut-3-en-2-yl]propanedioate is sourced from PubChem (CID 134953589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).