(5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile

C20H18N2O4S — CID 7740686

IUPAC(5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\C=C\c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-14-17(9-5-8-15-6-3-2-4-7-15)19(23)22(20(24)18(14)12-21)16-10-11-27(25,26)13-16/h2-9,16H,10-11,13H2,1H3/b8-5+,17-9-/t16-/m0/s1
InChIKeyXIMUPUZPZXTEPU-JFUVEBOBSA-N
MW382.44 g/mol
LogP2.02
Rot. Bonds3

About (5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile

(5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile (PubChem CID 7740686) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is (5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile
PubChem CID7740686
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name(5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\C=C\c1ccccc1
InChIInChI=1S/C20H18N2O4S/c1-14-17(9-5-8-15-6-3-2-4-7-15)19(23)22(20(24)18(14)12-21)16-10-11-27(25,26)13-16/h2-9,16H,10-11,13H2,1H3/b8-5+,17-9-/t16-/m0/s1
InChIKeyXIMUPUZPZXTEPU-JFUVEBOBSA-N
XLogP2.02
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile?
The IUPAC name of (5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile (CID 7740686) is (5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C\C=C\c1ccccc1.
What is the InChIKey of (5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile?
The InChIKey is XIMUPUZPZXTEPU-JFUVEBOBSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-14-17(9-5-8-15-6-3-2-4-7-15)19(23)22(20(24)18(14)12-21)16-10-11-27(25,26)13-16/h2-9,16H,10-11,13H2,1H3/b8-5+,17-9-/t16-/m0/s1.
What are the key properties of (5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile?
(5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile has a molecular weight of 382.44 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2,6-dioxo-5-[(E)-3-phenylprop-2-enylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 7740686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).