2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione

C21H14N2O3S — CID 23249584

IUPAC2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1)c1c(CN2C(=O)c3ccccc3C2=O)cc[nH]c1=S
InChIInChI=1S/C21H14N2O3S/c24-18(13-6-2-1-3-7-13)17-14(10-11-22-19(17)27)12-23-20(25)15-8-4-5-9-16(15)21(23)26/h1-11H,12H2,(H,22,27)
InChIKeyFJYMPBQMGNQVTL-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.77
Rot. Bonds4

About 2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione

2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione (PubChem CID 23249584) has the molecular formula C21H14N2O3S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione
PubChem CID23249584
Molecular FormulaC21H14N2O3S
Molecular Weight374.42 g/mol
Exact Mass374.07
IUPAC Name2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1)c1c(CN2C(=O)c3ccccc3C2=O)cc[nH]c1=S
InChIInChI=1S/C21H14N2O3S/c24-18(13-6-2-1-3-7-13)17-14(10-11-22-19(17)27)12-23-20(25)15-8-4-5-9-16(15)21(23)26/h1-11H,12H2,(H,22,27)
InChIKeyFJYMPBQMGNQVTL-UHFFFAOYSA-N
XLogP3.77
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione (CID 23249584) is 2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione is O=C(c1ccccc1)c1c(CN2C(=O)c3ccccc3C2=O)cc[nH]c1=S.
What is the InChIKey of 2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione?
The InChIKey is FJYMPBQMGNQVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S/c24-18(13-6-2-1-3-7-13)17-14(10-11-22-19(17)27)12-23-20(25)15-8-4-5-9-16(15)21(23)26/h1-11H,12H2,(H,22,27).
What are the key properties of 2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione?
2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione has a molecular weight of 374.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzoyl-2-sulfanylidene-1H-pyridin-4-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 23249584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).