2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one

C14H17N3OS — CID 95141052

IUPAC2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CCN[C@H]1CCSC1
InChIInChI=1S/C14H17N3OS/c18-14-13-4-2-1-3-11(13)9-16-17(14)7-6-15-12-5-8-19-10-12/h1-4,9,12,15H,5-8,10H2/t12-/m0/s1
InChIKeyRCXVQUPIVFZBMO-LBPRGKRZSA-N
MW275.38 g/mol
LogP1.49
Rot. Bonds4

About 2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one

2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one (PubChem CID 95141052) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one
PubChem CID95141052
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one
SMILESO=c1c2ccccc2cnn1CCN[C@H]1CCSC1
InChIInChI=1S/C14H17N3OS/c18-14-13-4-2-1-3-11(13)9-16-17(14)7-6-15-12-5-8-19-10-12/h1-4,9,12,15H,5-8,10H2/t12-/m0/s1
InChIKeyRCXVQUPIVFZBMO-LBPRGKRZSA-N
XLogP1.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-[2-(1-oxophthalazin-2-yl)ethylamino]pyrrolidine-1-carboxylate
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2-[2-[[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]amino]ethyl]phthalazin-1-one
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2-[2-[(2-ethyl-1,3-thiazol-5-yl)methylamino]ethyl]phthalazin-1-one
CID 97002310
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2-[2-(2-methylanilino)ethyl]phthalazin-1-one
CID 62562795
2-[2-(furan-2-ylmethylamino)ethyl]phthalazin-1-one
CID 62562619
2-[2-(3-methylanilino)ethyl]phthalazin-1-one
CID 62564352
2-(5-chloropentyl)phthalazin-1-one
CID 43348317
N-[2-(1-oxophthalazin-2-yl)ethyl]-4-[(3R)-piperidin-3-yl]benzamide
CID 97188381
2-[2-[(3-cyclopentyl-1-methylpyrazol-4-yl)methylamino]ethyl]phthalazin-1-one
CID 166255335
2-[2-(dimethylamino)ethyl]phthalazin-1-one;hydrochloride
CID 3057187
2-(3-oxobutyl)phthalazin-1-one
CID 60724062

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one (CID 95141052) is 2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one is O=c1c2ccccc2cnn1CCN[C@H]1CCSC1.
What is the InChIKey of 2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one?
The InChIKey is RCXVQUPIVFZBMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3OS/c18-14-13-4-2-1-3-11(13)9-16-17(14)7-6-15-12-5-8-19-10-12/h1-4,9,12,15H,5-8,10H2/t12-/m0/s1.
What are the key properties of 2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one?
2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one has a molecular weight of 275.38 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S)-thiolan-3-yl]amino]ethyl]phthalazin-1-one is sourced from PubChem (CID 95141052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).