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

C19H23N3O6S — CID 7677527

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C19H23N3O6S/c1-12-3-5-14(6-4-12)20-18(24)13(2)28-19(25)16-7-8-17(23)22(21-16)15-9-10-29(26,27)11-15/h3-6,13,15H,7-11H2,1-2H3,(H,20,24)/t13-,15+/m0/s1
InChIKeyBBJIBWZMGNMEDP-DZGCQCFKSA-N
MW421.48 g/mol
LogP1.03
Rot. Bonds5

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

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7677527) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID7677527
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1
InChIInChI=1S/C19H23N3O6S/c1-12-3-5-14(6-4-12)20-18(24)13(2)28-19(25)16-7-8-17(23)22(21-16)15-9-10-29(26,27)11-15/h3-6,13,15H,7-11H2,1-2H3,(H,20,24)/t13-,15+/m0/s1
InChIKeyBBJIBWZMGNMEDP-DZGCQCFKSA-N
XLogP1.03
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 51.03
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
[(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-(2-phenylanilino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 40795048
[(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
2-(4-methylphenoxy)ethyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677508
[2-(4-ethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677698
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 43061802
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7677663
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(4-ethoxyphenoxy)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30278526
(2,3,6-trimethylphenyl) 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 30257135
1-(1,1-dioxothiolan-3-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46823932

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 7677527) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(NC(=O)[C@H](C)OC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is BBJIBWZMGNMEDP-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-12-3-5-14(6-4-12)20-18(24)13(2)28-19(25)16-7-8-17(23)22(21-16)15-9-10-29(26,27)11-15/h3-6,13,15H,7-11H2,1-2H3,(H,20,24)/t13-,15+/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7677527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).