ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate

C17H18N2O2S2 — CID 67519071

IUPACethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
SMILESC=Cc1ccc(C=Nc2sc(N=C)c(C(=O)OCC)c2CC)s1
InChIInChI=1S/C17H18N2O2S2/c1-5-11-8-9-12(22-11)10-19-15-13(6-2)14(16(18-4)23-15)17(20)21-7-3/h5,8-10H,1,4,6-7H2,2-3H3
InChIKeyQFFQLARJTBKQCA-UHFFFAOYSA-N
MW346.48 g/mol
LogP5.27
Rot. Bonds7

About ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate

ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate (PubChem CID 67519071) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
PubChem CID67519071
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Nameethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
SMILESC=Cc1ccc(C=Nc2sc(N=C)c(C(=O)OCC)c2CC)s1
InChIInChI=1S/C17H18N2O2S2/c1-5-11-8-9-12(22-11)10-19-15-13(6-2)14(16(18-4)23-15)17(20)21-7-3/h5,8-10H,1,4,6-7H2,2-3H3
InChIKeyQFFQLARJTBKQCA-UHFFFAOYSA-N
XLogP5.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
CID 58035996
ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate
CID 67519069
ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 58036015
diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
CID 139194860
diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 59027225
diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
CID 87080408
ethyl 4-(2-chlorophenyl)-2-[(5-methylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 2363555
diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
CID 139074499
diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 177451460
ethyl 5-acetyl-2-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
CID 135684984
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
CID 3979255

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate (CID 67519071) is ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate is C=Cc1ccc(C=Nc2sc(N=C)c(C(=O)OCC)c2CC)s1.
What is the InChIKey of ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate?
The InChIKey is QFFQLARJTBKQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-5-11-8-9-12(22-11)10-19-15-13(6-2)14(16(18-4)23-15)17(20)21-7-3/h5,8-10H,1,4,6-7H2,2-3H3.
What are the key properties of ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate?
ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate has a molecular weight of 346.48 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate is sourced from PubChem (CID 67519071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).