[(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate

C18H21NO3S2 — CID 155429567

IUPAC[(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)c1ccc(-c2cccs2)s1
InChIInChI=1S/C18H21NO3S2/c1-3-4-5-6-8-14(19-22-13(2)20)18(21)17-11-10-16(24-17)15-9-7-12-23-15/h7,9-12H,3-6,8H2,1-2H3/b19-14+
InChIKeyGLWQITRMAJQBBV-XMHGGMMESA-N
MW363.50 g/mol
LogP5.55
Rot. Bonds9

About [(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate

[(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate (PubChem CID 155429567) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is [(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate
PubChem CID155429567
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name[(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)c1ccc(-c2cccs2)s1
InChIInChI=1S/C18H21NO3S2/c1-3-4-5-6-8-14(19-22-13(2)20)18(21)17-11-10-16(24-17)15-9-7-12-23-15/h7,9-12H,3-6,8H2,1-2H3/b19-14+
InChIKeyGLWQITRMAJQBBV-XMHGGMMESA-N
XLogP5.55
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate (CID 155429567) is [(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate is CCCCCC/C(=N\OC(C)=O)C(=O)c1ccc(-c2cccs2)s1.
What is the InChIKey of [(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate?
The InChIKey is GLWQITRMAJQBBV-XMHGGMMESA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-3-4-5-6-8-14(19-22-13(2)20)18(21)17-11-10-16(24-17)15-9-7-12-23-15/h7,9-12H,3-6,8H2,1-2H3/b19-14+.
What are the key properties of [(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate?
[(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate has a molecular weight of 363.50 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate is sourced from PubChem (CID 155429567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).