(3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one

C23H22N4O3S — CID 95797611

IUPAC(3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](CC(=O)N2CCC[C@@H](n3nc(-c4cccs4)ccc3=O)C2)c2ccccc21
InChIInChI=1S/C23H22N4O3S/c28-21-10-9-18(20-8-4-12-31-20)25-27(21)15-5-3-11-26(14-15)22(29)13-19-16-6-1-2-7-17(16)23(30)24-19/h1-2,4,6-10,12,15,19H,3,5,11,13-14H2,(H,24,30)/t15-,19+/m1/s1
InChIKeyVBFNSYWJVJZVOD-BEFAXECRSA-N
MW434.52 g/mol
LogP3.01
Rot. Bonds4

About (3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one

(3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one (PubChem CID 95797611) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is (3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
PubChem CID95797611
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name(3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](CC(=O)N2CCC[C@@H](n3nc(-c4cccs4)ccc3=O)C2)c2ccccc21
InChIInChI=1S/C23H22N4O3S/c28-21-10-9-18(20-8-4-12-31-20)25-27(21)15-5-3-11-26(14-15)22(29)13-19-16-6-1-2-7-17(16)23(30)24-19/h1-2,4,6-10,12,15,19H,3,5,11,13-14H2,(H,24,30)/t15-,19+/m1/s1
InChIKeyVBFNSYWJVJZVOD-BEFAXECRSA-N
XLogP3.01
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one (CID 95797611) is (3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one is O=C1N[C@@H](CC(=O)N2CCC[C@@H](n3nc(-c4cccs4)ccc3=O)C2)c2ccccc21.
What is the InChIKey of (3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is VBFNSYWJVJZVOD-BEFAXECRSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-21-10-9-18(20-8-4-12-31-20)25-27(21)15-5-3-11-26(14-15)22(29)13-19-16-6-1-2-7-17(16)23(30)24-19/h1-2,4,6-10,12,15,19H,3,5,11,13-14H2,(H,24,30)/t15-,19+/m1/s1.
What are the key properties of (3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one?
(3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 434.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-oxo-2-[(3R)-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 95797611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).