1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

C15H16IN3O4S — CID 25479676

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(Nc1cccc(I)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C15H16IN3O4S/c16-10-2-1-3-11(8-10)17-15(21)13-4-5-14(20)19(18-13)12-6-7-24(22,23)9-12/h1-3,8,12H,4-7,9H2,(H,17,21)/t12-/m0/s1
InChIKeyBIONHFPCZLBRRI-LBPRGKRZSA-N
MW461.28 g/mol
LogP1.40
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 25479676) has the molecular formula C15H16IN3O4S and a molecular weight of 461.28 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID25479676
Molecular FormulaC15H16IN3O4S
Molecular Weight461.28 g/mol
Exact Mass460.99
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(Nc1cccc(I)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C15H16IN3O4S/c16-10-2-1-3-11(8-10)17-15(21)13-4-5-14(20)19(18-13)12-6-7-24(22,23)9-12/h1-3,8,12H,4-7,9H2,(H,17,21)/t12-/m0/s1
InChIKeyBIONHFPCZLBRRI-LBPRGKRZSA-N
XLogP1.40
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 8762491
N-(3,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17420346
N-(3-chloro-4-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25498808
N-(5-chloro-2-fluorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 25439081
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2,6-di(propan-2-yl)phenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 8778813
N-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42906742
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-(9-ethylcarbazol-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 41093286
N-(2-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 17490128
1-(1,1-dioxothiolan-3-yl)-N-(6-methoxy-3-pyridinyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4879009
1-(1,1-dioxothiolan-3-yl)-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)phenyl]-4,5-dihydropyridazine-3-carboxamide
CID 43013811
N-[4-(dimethylsulfamoyl)phenyl]-1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 42997131

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 25479676) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is O=C(Nc1cccc(I)c1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is BIONHFPCZLBRRI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16IN3O4S/c16-10-2-1-3-11(8-10)17-15(21)13-4-5-14(20)19(18-13)12-6-7-24(22,23)9-12/h1-3,8,12H,4-7,9H2,(H,17,21)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 461.28 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 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-(3-iodophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 25479676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).