(1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium

C37H31NO3PS+ — CID 4128962

IUPAC(1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium
SMILESCC(=O)NC(SCC(=O)c1ccccc1)=C(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H30NO3PS/c1-28(39)38-37(43-27-34(40)29-17-7-2-8-18-29)36(35(41)30-19-9-3-10-20-30)42(31-21-11-4-12-22-31,32-23-13-5-14-24-32)33-25-15-6-16-26-33/h2-26H,27H2,1H3/p+1
InChIKeyBTJNDEGNZWVNMI-UHFFFAOYSA-O
MW600.70 g/mol
LogP6.78
Rot. Bonds11

About (1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium

(1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium (PubChem CID 4128962) has the molecular formula C37H31NO3PS+ and a molecular weight of 600.70 g/mol. Its IUPAC name is (1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium
PubChem CID4128962
Molecular FormulaC37H31NO3PS+
Molecular Weight600.70 g/mol
Exact Mass600.18
IUPAC Name(1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium
SMILESCC(=O)NC(SCC(=O)c1ccccc1)=C(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H30NO3PS/c1-28(39)38-37(43-27-34(40)29-17-7-2-8-18-29)36(35(41)30-19-9-3-10-20-30)42(31-21-11-4-12-22-31,32-23-13-5-14-24-32)33-25-15-6-16-26-33/h2-26H,27H2,1H3/p+1
InChIKeyBTJNDEGNZWVNMI-UHFFFAOYSA-O
XLogP6.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
CID 42917227
S-(2-acetamido-2-oxoethyl) benzenecarbothioate
CID 12837857
S-phenacyl 2,2-dimethylpropanethioate
CID 161413927
dimethyl-[phenacylsulfanyl(phenyl)methylidene]azanium
CID 15311920
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
N-(3-phenacylsulfanylphenyl)acetamide
CID 19299397
(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
CID 4599843
(1-acetamido-2,2-dichloroethenyl)-triphenylphosphanium iodide
CID 45049454
(3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium
CID 135459561
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
2-ethylsulfanyl-1-phenylethanone
CID 2776060
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423

Frequently Asked Questions

What is the IUPAC name of (1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium?
The IUPAC name of (1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium (CID 4128962) is (1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium.
What is the SMILES notation for (1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium?
The canonical SMILES for (1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium is CC(=O)NC(SCC(=O)c1ccccc1)=C(C(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium?
The InChIKey is BTJNDEGNZWVNMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H30NO3PS/c1-28(39)38-37(43-27-34(40)29-17-7-2-8-18-29)36(35(41)30-19-9-3-10-20-30)42(31-21-11-4-12-22-31,32-23-13-5-14-24-32)33-25-15-6-16-26-33/h2-26H,27H2,1H3/p+1.
What are the key properties of (1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium?
(1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium has a molecular weight of 600.70 g/mol, XLogP of 6.78, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-3-oxo-1-phenacylsulfanyl-3-phenylprop-1-en-2-yl)-triphenylphosphanium is sourced from PubChem (CID 4128962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).