N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide

C27H21N3O2S — CID 34885571

IUPACN-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Sc1ccccn1)c1ccccc1
InChIInChI=1S/C27H21N3O2S/c31-26(21-14-6-2-7-15-21)30-24(27(32)29-22-16-8-3-9-17-22)25(20-12-4-1-5-13-20)33-23-18-10-11-19-28-23/h1-19H,(H,29,32)(H,30,31)/b25-24-
InChIKeySPYOIWQRNLJCQP-IZHYLOQSSA-N
MW451.55 g/mol
LogP5.61
Rot. Bonds7

About N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide

N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide (PubChem CID 34885571) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide
PubChem CID34885571
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC NameN-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Sc1ccccn1)c1ccccc1
InChIInChI=1S/C27H21N3O2S/c31-26(21-14-6-2-7-15-21)30-24(27(32)29-22-16-8-3-9-17-22)25(20-12-4-1-5-13-20)33-23-18-10-11-19-28-23/h1-19H,(H,29,32)(H,30,31)/b25-24-
InChIKeySPYOIWQRNLJCQP-IZHYLOQSSA-N
XLogP5.61
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.61
H-Bond Donors ≤ 52
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 N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide (CID 34885571) is N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide is O=C(Nc1ccccc1)/C(NC(=O)c1ccccc1)=C(/Sc1ccccn1)c1ccccc1.
What is the InChIKey of N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide?
The InChIKey is SPYOIWQRNLJCQP-IZHYLOQSSA-N. The full InChI is InChI=1S/C27H21N3O2S/c31-26(21-14-6-2-7-15-21)30-24(27(32)29-22-16-8-3-9-17-22)25(20-12-4-1-5-13-20)33-23-18-10-11-19-28-23/h1-19H,(H,29,32)(H,30,31)/b25-24-.
What are the key properties of N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide?
N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide has a molecular weight of 451.55 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-anilino-3-oxo-1-phenyl-1-pyridin-2-ylsulfanylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 34885571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).