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

C19H23N3O6S — CID 30822997

IUPAC[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C19H23N3O6S/c1-12-5-3-4-6-15(12)20-18(24)13(2)28-19(25)16-7-8-17(23)22(21-16)14-9-10-29(26,27)11-14/h3-6,13-14H,7-11H2,1-2H3,(H,20,24)/t13-,14+/m0/s1
InChIKeyOPFOLMLRVDVCDL-UONOGXRCSA-N
MW421.48 g/mol
LogP1.03
Rot. Bonds5

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

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 30822997) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is [(2S)-1-(2-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-(2-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID30822997
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C19H23N3O6S/c1-12-5-3-4-6-15(12)20-18(24)13(2)28-19(25)16-7-8-17(23)22(21-16)14-9-10-29(26,27)11-14/h3-6,13-14H,7-11H2,1-2H3,(H,20,24)/t13-,14+/m0/s1
InChIKeyOPFOLMLRVDVCDL-UONOGXRCSA-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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-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-(2-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 30822997) is [(2S)-1-(2-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-(2-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-(2-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccccc1NC(=O)[C@H](C)OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is OPFOLMLRVDVCDL-UONOGXRCSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-12-5-3-4-6-15(12)20-18(24)13(2)28-19(25)16-7-8-17(23)22(21-16)14-9-10-29(26,27)11-14/h3-6,13-14H,7-11H2,1-2H3,(H,20,24)/t13-,14+/m0/s1.
What are the key properties of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[(2S)-1-(2-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-(2-methylanilino)-1-oxopropan-2-yl] 1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 30822997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).