methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate

C15H19NO4S — CID 146141879

IUPACmethyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)C1OCCc2sccc21
InChIInChI=1S/C15H19NO4S/c1-10(15(18)16-7-3-4-13(17)19-2)14-11-6-9-21-12(11)5-8-20-14/h3-4,6,9-10,14H,5,7-8H2,1-2H3,(H,16,18)/b4-3+
InChIKeyARVKFDBKOBBOHU-ONEGZZNKSA-N
MW309.39 g/mol
LogP1.84
Rot. Bonds5

About methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate

methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate (PubChem CID 146141879) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate
PubChem CID146141879
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)C1OCCc2sccc21
InChIInChI=1S/C15H19NO4S/c1-10(15(18)16-7-3-4-13(17)19-2)14-11-6-9-21-12(11)5-8-20-14/h3-4,6,9-10,14H,5,7-8H2,1-2H3,(H,16,18)/b4-3+
InChIKeyARVKFDBKOBBOHU-ONEGZZNKSA-N
XLogP1.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate with MolForge

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Related Compounds

(2R)-2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]propanoic acid
CID 124710618
4-[[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylamino]methyl]benzoic acid
CID 122034712
3-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoylamino]propanoic acid
CID 122015221
1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-2-methylpropan-1-amine
CID 138602793
acetic acid;4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyran
CID 21423152
1-[[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]methyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 96527607
N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethyl]-3-(methylsulfanylmethyl)pyridine-2-carboxamide
CID 146088238
methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate
CID 146076884
methyl (E)-4-[[2-[2-(2-amino-2-oxoethyl)phenyl]acetyl]amino]but-2-enoate
CID 154876872
methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate
CID 167977859
methyl (E)-4-[[2-(oxolan-2-ylmethoxy)benzoyl]amino]but-2-enoate
CID 146076875
1-[1-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122015232

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate?
The IUPAC name of methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate (CID 146141879) is methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate is COC(=O)/C=C/CNC(=O)C(C)C1OCCc2sccc21.
What is the InChIKey of methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate?
The InChIKey is ARVKFDBKOBBOHU-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10(15(18)16-7-3-4-13(17)19-2)14-11-6-9-21-12(11)5-8-20-14/h3-4,6,9-10,14H,5,7-8H2,1-2H3,(H,16,18)/b4-3+.
What are the key properties of methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate?
methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate has a molecular weight of 309.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)propanoylamino]but-2-enoate is sourced from PubChem (CID 146141879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).