(E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide

C21H20BrNO3S — CID 15537336

IUPAC(E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide
SMILESCC(=O)N(C)C(=O)/C=C(/SC(C)C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H20BrNO3S/c1-14(21(26)17-9-11-18(22)12-10-17)27-19(16-7-5-4-6-8-16)13-20(25)23(3)15(2)24/h4-14H,1-3H3/b19-13+
InChIKeyQTQLIHUFCZRAPK-CPNJWEJPSA-N
MW446.37 g/mol
LogP4.80
Rot. Bonds6

About (E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide

(E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide (PubChem CID 15537336) has the molecular formula C21H20BrNO3S and a molecular weight of 446.37 g/mol. Its IUPAC name is (E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide
PubChem CID15537336
Molecular FormulaC21H20BrNO3S
Molecular Weight446.37 g/mol
Exact Mass445.03
IUPAC Name(E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide
SMILESCC(=O)N(C)C(=O)/C=C(/SC(C)C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C21H20BrNO3S/c1-14(21(26)17-9-11-18(22)12-10-17)27-19(16-7-5-4-6-8-16)13-20(25)23(3)15(2)24/h4-14H,1-3H3/b19-13+
InChIKeyQTQLIHUFCZRAPK-CPNJWEJPSA-N
XLogP4.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide (CID 15537336) is (E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide is CC(=O)N(C)C(=O)/C=C(/SC(C)C(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide?
The InChIKey is QTQLIHUFCZRAPK-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H20BrNO3S/c1-14(21(26)17-9-11-18(22)12-10-17)27-19(16-7-5-4-6-8-16)13-20(25)23(3)15(2)24/h4-14H,1-3H3/b19-13+.
What are the key properties of (E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide?
(E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide has a molecular weight of 446.37 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-acetyl-3-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-N-methyl-3-phenylprop-2-enamide is sourced from PubChem (CID 15537336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).