(Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one

C27H23N2OS+ — CID 23476474

IUPAC(Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one
SMILESO=C(/C(=C(\Nc1ccccc1)SCc1ccccc1)[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N2OS/c30-26(23-15-7-2-8-16-23)25(29-19-11-4-12-20-29)27(28-24-17-9-3-10-18-24)31-21-22-13-5-1-6-14-22/h1-20H,21H2/p+1
InChIKeyMPKSBNBEHRYCQT-UHFFFAOYSA-O
MW423.56 g/mol
LogP6.03
Rot. Bonds8

About (Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one

(Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one (PubChem CID 23476474) has the molecular formula C27H23N2OS+ and a molecular weight of 423.56 g/mol. Its IUPAC name is (Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one
PubChem CID23476474
Molecular FormulaC27H23N2OS+
Molecular Weight423.56 g/mol
Exact Mass423.15
IUPAC Name(Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one
SMILESO=C(/C(=C(\Nc1ccccc1)SCc1ccccc1)[n+]1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N2OS/c30-26(23-15-7-2-8-16-23)25(29-19-11-4-12-20-29)27(28-24-17-9-3-10-18-24)31-21-22-13-5-1-6-14-22/h1-20H,21H2/p+1
InChIKeyMPKSBNBEHRYCQT-UHFFFAOYSA-O
XLogP6.03
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

S-benzyl N-phenylcarbamothioate
CID 11459176
S-benzyl 3-oxo-3-phenylpropanethioate
CID 10730767
2-benzylsulfanyl-N-phenylacetamide
CID 584914
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
methyl (Z)-4-oxo-4-phenyl-2-pyridin-1-ium-1-yl-3-sulfanylbut-2-enoate
CID 175434428
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
(2-benzylsulfanyl-1-bromo-2-phenylethenyl)benzene
CID 166445914
N-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)benzamide
CID 851612
(E)-3-hydroxy-3-(4-methylphenyl)-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135539661
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one (CID 23476474) is (Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one is O=C(/C(=C(\Nc1ccccc1)SCc1ccccc1)[n+]1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one?
The InChIKey is MPKSBNBEHRYCQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22N2OS/c30-26(23-15-7-2-8-16-23)25(29-19-11-4-12-20-29)27(28-24-17-9-3-10-18-24)31-21-22-13-5-1-6-14-22/h1-20H,21H2/p+1.
What are the key properties of (Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one?
(Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one has a molecular weight of 423.56 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one is sourced from PubChem (CID 23476474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).