(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium

C36H31NO3PS+ — CID 75095618

IUPAC(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium
SMILESCOC(=O)C(NC(=O)c1ccccc1)=C(SCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30NO3PS/c1-40-35(39)33(37-34(38)29-19-9-3-10-20-29)36(42-27-28-17-7-2-8-18-28)41(30-21-11-4-12-22-30,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-26H,27H2,1H3/p+1
InChIKeyPDIKQVJQOLQDNM-UHFFFAOYSA-O
MW588.69 g/mol
LogP6.69
Rot. Bonds10

About (2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium

(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium (PubChem CID 75095618) has the molecular formula C36H31NO3PS+ and a molecular weight of 588.69 g/mol. Its IUPAC name is (2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium.

Molecular Properties

Compound Name(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium
PubChem CID75095618
Molecular FormulaC36H31NO3PS+
Molecular Weight588.69 g/mol
Exact Mass588.18
IUPAC Name(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium
SMILESCOC(=O)C(NC(=O)c1ccccc1)=C(SCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30NO3PS/c1-40-35(39)33(37-34(38)29-19-9-3-10-20-29)36(42-27-28-17-7-2-8-18-28)41(30-21-11-4-12-22-30,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-26H,27H2,1H3/p+1
InChIKeyPDIKQVJQOLQDNM-UHFFFAOYSA-O
XLogP6.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.69
LogP ≤ 56.69
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

[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
CID 4599843
[2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium
CID 4594682
[(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide
CID 158474172
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
[(E)-2-benzamido-2-carboxy-1-chloroethenyl]-triphenylphosphanium
CID 45148539
[(E)-1-benzamido-2-ethylsulfanylethenyl]-triphenylphosphanium;hydroiodide
CID 126957776
methyl 2-benzamido-3-(4-methoxyphenyl)but-2-enoate
CID 85197685
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
CID 15562206
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
[2-chloro-2-(2-methoxy-2-oxoethyl)sulfanyl-1-[(4-methylbenzoyl)amino]ethenyl]-triphenylphosphanium
CID 71951269

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium?
The IUPAC name of (2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium (CID 75095618) is (2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium.
What is the SMILES notation for (2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium?
The canonical SMILES for (2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium is COC(=O)C(NC(=O)c1ccccc1)=C(SCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium?
The InChIKey is PDIKQVJQOLQDNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H30NO3PS/c1-40-35(39)33(37-34(38)29-19-9-3-10-20-29)36(42-27-28-17-7-2-8-18-28)41(30-21-11-4-12-22-30,31-23-13-5-14-24-31)32-25-15-6-16-26-32/h2-26H,27H2,1H3/p+1.
What are the key properties of (2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium?
(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium has a molecular weight of 588.69 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium is sourced from PubChem (CID 75095618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).