ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate

C20H21NO4S — CID 135684984

IUPACethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
SMILESC=CCc1cccc(/C=N/c2sc(C(C)=O)c(C)c2C(=O)OCC)c1O
InChIInChI=1S/C20H21NO4S/c1-5-8-14-9-7-10-15(17(14)23)11-21-19-16(20(24)25-6-2)12(3)18(26-19)13(4)22/h5,7,9-11,23H,1,6,8H2,2-4H3/b21-11+
InChIKeyGMXVXMFBEYDPJG-SRZZPIQSSA-N
MW371.46 g/mol
LogP4.62
Rot. Bonds7

About ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate (PubChem CID 135684984) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
PubChem CID135684984
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Nameethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
SMILESC=CCc1cccc(/C=N/c2sc(C(C)=O)c(C)c2C(=O)OCC)c1O
InChIInChI=1S/C20H21NO4S/c1-5-8-14-9-7-10-15(17(14)23)11-21-19-16(20(24)25-6-2)12(3)18(26-19)13(4)22/h5,7,9-11,23H,1,6,8H2,2-4H3/b21-11+
InChIKeyGMXVXMFBEYDPJG-SRZZPIQSSA-N
XLogP4.62
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-3-prop-2-enylbenzoate
CID 71331435
ethyl 5-acetyl-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-4-methylthiophene-3-carboxylate
CID 4863567
ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate
CID 1049821
ethyl 2-[(2-hydroxy-3-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3881430
ethyl 4-cyano-5-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylthiophene-2-carboxylate
CID 135579132
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
diethyl 5-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 135592301
diethyl 5-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 4664556
ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 1184671
2-[[(2-hydroxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 2279280
2-[(Z)-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 136912023
ethyl 2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 915796

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate (CID 135684984) is ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate is C=CCc1cccc(/C=N/c2sc(C(C)=O)c(C)c2C(=O)OCC)c1O.
What is the InChIKey of ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate?
The InChIKey is GMXVXMFBEYDPJG-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-5-8-14-9-7-10-15(17(14)23)11-21-19-16(20(24)25-6-2)12(3)18(26-19)13(4)22/h5,7,9-11,23H,1,6,8H2,2-4H3/b21-11+.
What are the key properties of ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 135684984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).