1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide

C19H22FN3O4S — CID 52713074

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide
SMILESC=CCN(Cc1ccccc1F)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C19H22FN3O4S/c1-2-10-22(12-14-5-3-4-6-16(14)20)19(25)17-7-8-18(24)23(21-17)15-9-11-28(26,27)13-15/h2-6,15H,1,7-13H2/t15-/m0/s1
InChIKeyUOSZJMXSTDMFNN-HNNXBMFYSA-N
MW407.47 g/mol
LogP1.51
Rot. Bonds6

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide (PubChem CID 52713074) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide
PubChem CID52713074
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide
SMILESC=CCN(Cc1ccccc1F)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C19H22FN3O4S/c1-2-10-22(12-14-5-3-4-6-16(14)20)19(25)17-7-8-18(24)23(21-17)15-9-11-28(26,27)13-15/h2-6,15H,1,7-13H2/t15-/m0/s1
InChIKeyUOSZJMXSTDMFNN-HNNXBMFYSA-N
XLogP1.51
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide (CID 52713074) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide is C=CCN(Cc1ccccc1F)C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is UOSZJMXSTDMFNN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-2-10-22(12-14-5-3-4-6-16(14)20)19(25)17-7-8-18(24)23(21-17)15-9-11-28(26,27)13-15/h2-6,15H,1,7-13H2/t15-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-6-oxo-N-prop-2-enyl-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 52713074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).