S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate

C18H20BrNO3S — CID 123188494

IUPACS-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate
SMILESCC(=O)NCCSC(=O)CC(=O)C(C)=CC=Cc1cccc(Br)c1
InChIInChI=1S/C18H20BrNO3S/c1-13(5-3-6-15-7-4-8-16(19)11-15)17(22)12-18(23)24-10-9-20-14(2)21/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyYSPKMPLXVNAGIE-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.76
Rot. Bonds8

About S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate

S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate (PubChem CID 123188494) has the molecular formula C18H20BrNO3S and a molecular weight of 410.33 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate
PubChem CID123188494
Molecular FormulaC18H20BrNO3S
Molecular Weight410.33 g/mol
Exact Mass409.03
IUPAC NameS-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate
SMILESCC(=O)NCCSC(=O)CC(=O)C(C)=CC=Cc1cccc(Br)c1
InChIInChI=1S/C18H20BrNO3S/c1-13(5-3-6-15-7-4-8-16(19)11-15)17(22)12-18(23)24-10-9-20-14(2)21/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)
InChIKeyYSPKMPLXVNAGIE-UHFFFAOYSA-N
XLogP3.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.76
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) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate?
The IUPAC name of S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate (CID 123188494) is S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate?
The canonical SMILES for S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate is CC(=O)NCCSC(=O)CC(=O)C(C)=CC=Cc1cccc(Br)c1.
What is the InChIKey of S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate?
The InChIKey is YSPKMPLXVNAGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3S/c1-13(5-3-6-15-7-4-8-16(19)11-15)17(22)12-18(23)24-10-9-20-14(2)21/h3-8,11H,9-10,12H2,1-2H3,(H,20,21).
What are the key properties of S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate?
S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate has a molecular weight of 410.33 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 7-(3-bromophenyl)-4-methyl-3-oxohepta-4,6-dienethioate is sourced from PubChem (CID 123188494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).