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

C17H18N2O2S2 — CID 58035996

IUPACethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
SMILESC=Cc1ccc(/C=N/c2sc(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/b19-10+
InChIKeyQFFQLARJTBKQCA-VXLYETTFSA-N
MW346.48 g/mol
LogP5.27
Rot. Bonds7

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

ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate (PubChem CID 58035996) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
PubChem CID58035996
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Nameethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
SMILESC=Cc1ccc(/C=N/c2sc(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/b19-10+
InChIKeyQFFQLARJTBKQCA-VXLYETTFSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate (CID 58035996) is ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate is C=Cc1ccc(/C=N/c2sc(N=C)c(C(=O)OCC)c2CC)s1.
What is the InChIKey of ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate?
The InChIKey is QFFQLARJTBKQCA-VXLYETTFSA-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/b19-10+.
What are the key properties of ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate?
ethyl 5-[(E)-(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-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate is sourced from PubChem (CID 58035996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).