ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate

C11H17NO3S — CID 143523155

IUPACethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate
SMILESCCOC(=O)C(C/C(S)=C/C=C/N)C(C)=O
InChIInChI=1S/C11H17NO3S/c1-3-15-11(14)10(8(2)13)7-9(16)5-4-6-12/h4-6,10,16H,3,7,12H2,1-2H3/b6-4+,9-5-
InChIKeyXQQHCXQPQOULCA-FBTALVJDSA-N
MW243.33 g/mol
LogP1.43
Rot. Bonds6

About ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate

ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate (PubChem CID 143523155) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate
PubChem CID143523155
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Nameethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate
SMILESCCOC(=O)C(C/C(S)=C/C=C/N)C(C)=O
InChIInChI=1S/C11H17NO3S/c1-3-15-11(14)10(8(2)13)7-9(16)5-4-6-12/h4-6,10,16H,3,7,12H2,1-2H3/b6-4+,9-5-
InChIKeyXQQHCXQPQOULCA-FBTALVJDSA-N
XLogP1.43
TPSA69.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate?
The IUPAC name of ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate (CID 143523155) is ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate.
What is the SMILES notation for ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate?
The canonical SMILES for ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate is CCOC(=O)C(C/C(S)=C/C=C/N)C(C)=O.
What is the InChIKey of ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate?
The InChIKey is XQQHCXQPQOULCA-FBTALVJDSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-3-15-11(14)10(8(2)13)7-9(16)5-4-6-12/h4-6,10,16H,3,7,12H2,1-2H3/b6-4+,9-5-.
What are the key properties of ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate?
ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate has a molecular weight of 243.33 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z,6E)-2-acetyl-7-amino-4-sulfanylhepta-4,6-dienoate is sourced from PubChem (CID 143523155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).