5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one

C28H21FN2O2S2 — CID 157102683

IUPAC5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3ccc(-c4cncc(CC(=S)CC(=O)c5ccc(F)cc5)c4)s3)ccc2C1=O
InChIInChI=1S/C28H21FN2O2S2/c1-31-16-21-12-19(4-7-24(21)28(31)33)26-8-9-27(35-26)20-10-17(14-30-15-20)11-23(34)13-25(32)18-2-5-22(29)6-3-18/h2-10,12,14-15H,11,13,16H2,1H3
InChIKeyYBUZRIOXASPYBX-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.39
Rot. Bonds7

About 5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one

5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 157102683) has the molecular formula C28H21FN2O2S2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
PubChem CID157102683
Molecular FormulaC28H21FN2O2S2
Molecular Weight500.62 g/mol
Exact Mass500.10
IUPAC Name5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3ccc(-c4cncc(CC(=S)CC(=O)c5ccc(F)cc5)c4)s3)ccc2C1=O
InChIInChI=1S/C28H21FN2O2S2/c1-31-16-21-12-19(4-7-24(21)28(31)33)26-8-9-27(35-26)20-10-17(14-30-15-20)11-23(34)13-25(32)18-2-5-22(29)6-3-18/h2-10,12,14-15H,11,13,16H2,1H3
InChIKeyYBUZRIOXASPYBX-UHFFFAOYSA-N
XLogP6.39
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one (CID 157102683) is 5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is CN1Cc2cc(-c3ccc(-c4cncc(CC(=S)CC(=O)c5ccc(F)cc5)c4)s3)ccc2C1=O.
What is the InChIKey of 5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is YBUZRIOXASPYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O2S2/c1-31-16-21-12-19(4-7-24(21)28(31)33)26-8-9-27(35-26)20-10-17(14-30-15-20)11-23(34)13-25(32)18-2-5-22(29)6-3-18/h2-10,12,14-15H,11,13,16H2,1H3.
What are the key properties of 5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one?
5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 500.62 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[4-(4-fluorophenyl)-4-oxo-2-sulfanylidenebutyl]-3-pyridinyl]thiophen-2-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 157102683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).