(5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione

C18H17NO2S — CID 122417286

IUPAC(5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione
SMILESC=C/C=C(\C=C/N)C(=O)CCC(=O)c1ccc2sccc2c1
InChIInChI=1S/C18H17NO2S/c1-2-3-13(8-10-19)16(20)5-6-17(21)14-4-7-18-15(12-14)9-11-22-18/h2-4,7-12H,1,5-6,19H2/b10-8-,13-3+
InChIKeyIHSCRLWFNADMHD-GHHHTXJGSA-N
MW311.41 g/mol
LogP4.02
Rot. Bonds7

About (5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione

(5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione (PubChem CID 122417286) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is (5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione.

Molecular Properties

Compound Name(5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione
PubChem CID122417286
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name(5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione
SMILESC=C/C=C(\C=C/N)C(=O)CCC(=O)c1ccc2sccc2c1
InChIInChI=1S/C18H17NO2S/c1-2-3-13(8-10-19)16(20)5-6-17(21)14-4-7-18-15(12-14)9-11-22-18/h2-4,7-12H,1,5-6,19H2/b10-8-,13-3+
InChIKeyIHSCRLWFNADMHD-GHHHTXJGSA-N
XLogP4.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione?
The IUPAC name of (5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione (CID 122417286) is (5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione.
What is the SMILES notation for (5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione?
The canonical SMILES for (5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione is C=C/C=C(\C=C/N)C(=O)CCC(=O)c1ccc2sccc2c1.
What is the InChIKey of (5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione?
The InChIKey is IHSCRLWFNADMHD-GHHHTXJGSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-2-3-13(8-10-19)16(20)5-6-17(21)14-4-7-18-15(12-14)9-11-22-18/h2-4,7-12H,1,5-6,19H2/b10-8-,13-3+.
What are the key properties of (5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione?
(5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione has a molecular weight of 311.41 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z)-2-aminoethenyl]-1-(1-benzothiophen-5-yl)octa-5,7-diene-1,4-dione is sourced from PubChem (CID 122417286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).