(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium

C29H25NO3PS+ — CID 4599843

IUPAC(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
SMILESCOC(=O)C(=C(S)NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24NO3PS/c1-33-29(32)26(28(35)30-27(31)22-14-6-2-7-15-22)34(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3,(H-,30,31,32,35)/p+1
InChIKeyGNMNOYNCQIUFCE-UHFFFAOYSA-O
MW498.56 g/mol
LogP4.68
Rot. Bonds7

About (1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium

(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium (PubChem CID 4599843) has the molecular formula C29H25NO3PS+ and a molecular weight of 498.56 g/mol. Its IUPAC name is (1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
PubChem CID4599843
Molecular FormulaC29H25NO3PS+
Molecular Weight498.56 g/mol
Exact Mass498.13
IUPAC Name(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium
SMILESCOC(=O)C(=C(S)NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H24NO3PS/c1-33-29(32)26(28(35)30-27(31)22-14-6-2-7-15-22)34(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3,(H-,30,31,32,35)/p+1
InChIKeyGNMNOYNCQIUFCE-UHFFFAOYSA-O
XLogP4.68
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium
CID 45136448
(3-benzamido-1-hydroxy-1-phenyl-3-sulfanylideneprop-1-en-2-yl)-triphenylphosphanium
CID 135459561
[(Z)-1-amino-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium iodide
CID 75366404
(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium
CID 75095618
[(E)-2-benzamido-1-chloro-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 75366372
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
[(Z)-1-benzamido-2-sulfanylethenyl]-triphenylphosphanium
CID 6912453
[1-[(4-methylbenzoyl)amino]-1-methylsulfanyl-3-oxo-3-phenylprop-1-en-2-yl]-triphenylphosphanium iodide
CID 42917227
[(Z)-1-[[(S)-hydroxy(phenyl)methyl]amino]-3-methoxy-1-methylsulfanyl-3-oxoprop-1-en-2-yl]-triphenylphosphanium
CID 98297811
methyl 2-benzamido-4-methylpent-2-enoate
CID 71400450
[(E)-2-benzamido-3-methoxy-3-oxoprop-1-enyl]-triphenylphosphanium;perchloric acid
CID 126958091
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366

Frequently Asked Questions

What is the IUPAC name of (1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium?
The IUPAC name of (1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium (CID 4599843) is (1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium.
What is the SMILES notation for (1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium?
The canonical SMILES for (1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium is COC(=O)C(=C(S)NC(=O)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium?
The InChIKey is GNMNOYNCQIUFCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24NO3PS/c1-33-29(32)26(28(35)30-27(31)22-14-6-2-7-15-22)34(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3,(H-,30,31,32,35)/p+1.
What are the key properties of (1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium?
(1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium has a molecular weight of 498.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzamido-3-methoxy-3-oxo-1-sulfanylprop-1-en-2-yl)-triphenylphosphanium is sourced from PubChem (CID 4599843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).