[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C21H23N3O4S — CID 8946825

IUPAC[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)O[C@@H](C)C(=O)NCc2cccs2)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O4S/c1-13(2)12-24-20(26)17-9-5-4-8-16(17)18(23-24)21(27)28-14(3)19(25)22-11-15-7-6-10-29-15/h4-10,13-14H,11-12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyABQJPXVLPHNWLX-AWEZNQCLSA-N
MW413.50 g/mol
LogP2.98
Rot. Bonds7

About [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 8946825) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID8946825
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)O[C@@H](C)C(=O)NCc2cccs2)c2ccccc2c1=O
InChIInChI=1S/C21H23N3O4S/c1-13(2)12-24-20(26)17-9-5-4-8-16(17)18(23-24)21(27)28-14(3)19(25)22-11-15-7-6-10-29-15/h4-10,13-14H,11-12H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeyABQJPXVLPHNWLX-AWEZNQCLSA-N
XLogP2.98
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(4-carbamoyl-1-oxophthalazin-2-yl)acetate
CID 18271584
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946867
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500531
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 51462314
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325335
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3634669
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325206
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55420130
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420062

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 8946825) is [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)O[C@@H](C)C(=O)NCc2cccs2)c2ccccc2c1=O.
What is the InChIKey of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is ABQJPXVLPHNWLX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-13(2)12-24-20(26)17-9-5-4-8-16(17)18(23-24)21(27)28-14(3)19(25)22-11-15-7-6-10-29-15/h4-10,13-14H,11-12H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8946825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).