methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate

C19H19FO4S — CID 132534074

IUPACmethyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCCCOC(=O)/C=C/c1scc(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C19H19FO4S/c1-3-4-11-24-17(21)10-9-16-18(19(22)23-2)15(12-25-16)13-5-7-14(20)8-6-13/h5-10,12H,3-4,11H2,1-2H3/b10-9+
InChIKeyVGEYYQYBFPUJNW-MDZDMXLPSA-N
MW362.42 g/mol
LogP4.70
Rot. Bonds7

About methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate

methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 132534074) has the molecular formula C19H19FO4S and a molecular weight of 362.42 g/mol. Its IUPAC name is methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID132534074
Molecular FormulaC19H19FO4S
Molecular Weight362.42 g/mol
Exact Mass362.10
IUPAC Namemethyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCCCOC(=O)/C=C/c1scc(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C19H19FO4S/c1-3-4-11-24-17(21)10-9-16-18(19(22)23-2)15(12-25-16)13-5-7-14(20)8-6-13/h5-10,12H,3-4,11H2,1-2H3/b10-9+
InChIKeyVGEYYQYBFPUJNW-MDZDMXLPSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 17285294
ethyl 2-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 19236852
methyl 4-(4-fluorophenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 5121938
methyl 4-(4-ethylphenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 19199677
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 3523738
methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 6241127
methyl 4-(4-fluorophenyl)-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3596929
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 132534074) is methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCCCOC(=O)/C=C/c1scc(-c2ccc(F)cc2)c1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is VGEYYQYBFPUJNW-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19FO4S/c1-3-4-11-24-17(21)10-9-16-18(19(22)23-2)15(12-25-16)13-5-7-14(20)8-6-13/h5-10,12H,3-4,11H2,1-2H3/b10-9+.
What are the key properties of methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate?
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 132534074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).