ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate

C19H18N2O2S3 — CID 67519069

IUPACethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cccs2)sc(N=Cc2cccs2)c1CC
InChIInChI=1S/C19H18N2O2S3/c1-3-15-16(19(22)23-4-2)18(21-12-14-8-6-10-25-14)26-17(15)20-11-13-7-5-9-24-13/h5-12H,3-4H2,1-2H3
InChIKeyOGFMGDNJNWAFGF-UHFFFAOYSA-N
MW402.57 g/mol
LogP6.11
Rot. Bonds7

About ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate

ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate (PubChem CID 67519069) has the molecular formula C19H18N2O2S3 and a molecular weight of 402.57 g/mol. Its IUPAC name is ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate
PubChem CID67519069
Molecular FormulaC19H18N2O2S3
Molecular Weight402.57 g/mol
Exact Mass402.05
IUPAC Nameethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=Cc2cccs2)sc(N=Cc2cccs2)c1CC
InChIInChI=1S/C19H18N2O2S3/c1-3-15-16(19(22)23-4-2)18(21-12-14-8-6-10-25-14)26-17(15)20-11-13-7-5-9-24-13/h5-12H,3-4H2,1-2H3
InChIKeyOGFMGDNJNWAFGF-UHFFFAOYSA-N
XLogP6.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 58036015
ethyl 5-[(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
CID 67519071
ethyl 5-[(E)-(5-ethenylthiophen-2-yl)methylideneamino]-4-ethyl-2-(methylideneamino)thiophene-3-carboxylate
CID 58035996
diethyl 2,5-bis[(E)-2-thiophen-2-ylethenyl]thiophene-3,4-dicarboxylate
CID 101446621
diethyl 2,5-bis[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
CID 139194860
diethyl 2,5-bis[(E)-furan-2-ylmethylideneamino]thiophene-3,4-dicarboxylate
CID 139074499
diethyl 2-[(E)-(5-methylthiophen-2-yl)methylideneamino]-5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 59027225
methyl 2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 968740
ethyl 4-(2-chlorophenyl)-2-[(5-methylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
CID 2363555
diethyl 2-amino-5-[(E)-[5-(diethylamino)thiophen-2-yl]methylideneamino]thiophene-3,4-dicarboxylate
CID 87080408
ethyl (E)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(E)-thiophen-2-ylmethylideneamino]carbamimidoyl]prop-2-enoate
CID 135517603
diethyl 2,5-bis[(E)-(4,5-dimethylfuran-2-yl)methylideneamino]thiophene-3,4-dicarboxylate
CID 177451460

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate (CID 67519069) is ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate is CCOC(=O)c1c(N=Cc2cccs2)sc(N=Cc2cccs2)c1CC.
What is the InChIKey of ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate?
The InChIKey is OGFMGDNJNWAFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S3/c1-3-15-16(19(22)23-4-2)18(21-12-14-8-6-10-25-14)26-17(15)20-11-13-7-5-9-24-13/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate?
ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate has a molecular weight of 402.57 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2,5-bis(thiophen-2-ylmethylideneamino)thiophene-3-carboxylate is sourced from PubChem (CID 67519069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).