[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate

C24H25N3O6S — CID 40795048

IUPAC[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESC[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H25N3O6S/c1-16(23(29)25-20-10-6-5-9-19(20)17-7-3-2-4-8-17)33-24(30)21-11-12-22(28)27(26-21)18-13-14-34(31,32)15-18/h2-10,16,18H,11-15H2,1H3,(H,25,29)/t16-,18+/m1/s1
InChIKeyLWUSFRKAVFKZPW-AEFFLSMTSA-N
MW483.55 g/mol
LogP2.39
Rot. Bonds6

About [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 40795048) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID40795048
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESC[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C24H25N3O6S/c1-16(23(29)25-20-10-6-5-9-19(20)17-7-3-2-4-8-17)33-24(30)21-11-12-22(28)27(26-21)18-13-14-34(31,32)15-18/h2-10,16,18H,11-15H2,1H3,(H,25,29)/t16-,18+/m1/s1
InChIKeyLWUSFRKAVFKZPW-AEFFLSMTSA-N
XLogP2.39
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 30822997
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677527
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677622
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 8890127
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736243
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778815
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778813
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 22110716
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(2-propoxyphenyl)-4,5-dihydropyridazine-3-carboxamide
CID 17416602
[2-oxo-2-(2-phenylethylamino)ethyl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677728
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(2-methylphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51970268

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 40795048) is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is C[C@@H](OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is LWUSFRKAVFKZPW-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-16(23(29)25-20-10-6-5-9-19(20)17-7-3-2-4-8-17)33-24(30)21-11-12-22(28)27(26-21)18-13-14-34(31,32)15-18/h2-10,16,18H,11-15H2,1H3,(H,25,29)/t16-,18+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 483.55 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 40795048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).