S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate

C19H23NO3S — CID 123176976

IUPACS-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate
SMILESCCC(=CC=Cc1ccccc1)C(=O)CC(=O)SCCNC(C)=O
InChIInChI=1S/C19H23NO3S/c1-3-17(11-7-10-16-8-5-4-6-9-16)18(22)14-19(23)24-13-12-20-15(2)21/h4-11H,3,12-14H2,1-2H3,(H,20,21)
InChIKeyIYGBDZKBPLNPNV-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.39
Rot. Bonds9

About S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate

S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate (PubChem CID 123176976) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate
PubChem CID123176976
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC NameS-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate
SMILESCCC(=CC=Cc1ccccc1)C(=O)CC(=O)SCCNC(C)=O
InChIInChI=1S/C19H23NO3S/c1-3-17(11-7-10-16-8-5-4-6-9-16)18(22)14-19(23)24-13-12-20-15(2)21/h4-11H,3,12-14H2,1-2H3,(H,20,21)
InChIKeyIYGBDZKBPLNPNV-UHFFFAOYSA-N
XLogP3.39
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate?
The IUPAC name of S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate (CID 123176976) is S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate?
The canonical SMILES for S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate is CCC(=CC=Cc1ccccc1)C(=O)CC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate?
The InChIKey is IYGBDZKBPLNPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-3-17(11-7-10-16-8-5-4-6-9-16)18(22)14-19(23)24-13-12-20-15(2)21/h4-11H,3,12-14H2,1-2H3,(H,20,21).
What are the key properties of S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate?
S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate has a molecular weight of 345.46 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 4-ethyl-3-oxo-7-phenylhepta-4,6-dienethioate is sourced from PubChem (CID 123176976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).