ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate

C19H19NO2S3 — CID 58036015

IUPACethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)sc(/N=C/c2ccc(-c3cccs3)s2)c1CC
InChIInChI=1S/C19H19NO2S3/c1-4-14-17(19(21)22-5-2)12(3)24-18(14)20-11-13-8-9-16(25-13)15-7-6-10-23-15/h6-11H,4-5H2,1-3H3/b20-11+
InChIKeyVNELGOGFHBOKEU-RGVLZGJSSA-N
MW389.57 g/mol
LogP6.34
Rot. Bonds6

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

ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate (PubChem CID 58036015) has the molecular formula C19H19NO2S3 and a molecular weight of 389.57 g/mol. Its IUPAC name is ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
PubChem CID58036015
Molecular FormulaC19H19NO2S3
Molecular Weight389.57 g/mol
Exact Mass389.06
IUPAC Nameethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)sc(/N=C/c2ccc(-c3cccs3)s2)c1CC
InChIInChI=1S/C19H19NO2S3/c1-4-14-17(19(21)22-5-2)12(3)24-18(14)20-11-13-8-9-16(25-13)15-7-6-10-23-15/h6-11H,4-5H2,1-3H3/b20-11+
InChIKeyVNELGOGFHBOKEU-RGVLZGJSSA-N
XLogP6.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.57
LogP ≤ 56.34
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 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate (CID 58036015) is ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate is CCOC(=O)c1c(C)sc(/N=C/c2ccc(-c3cccs3)s2)c1CC.
What is the InChIKey of ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate?
The InChIKey is VNELGOGFHBOKEU-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H19NO2S3/c1-4-14-17(19(21)22-5-2)12(3)24-18(14)20-11-13-8-9-16(25-13)15-7-6-10-23-15/h6-11H,4-5H2,1-3H3/b20-11+.
What are the key properties of ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate?
ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate has a molecular weight of 389.57 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-methyl-5-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]thiophene-3-carboxylate is sourced from PubChem (CID 58036015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).