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

C15H21N3O6S — CID 8890127

IUPAC[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C15H21N3O6S/c1-3-7-16-14(20)10(2)24-15(21)12-4-5-13(19)18(17-12)11-6-8-25(22,23)9-11/h3,10-11H,1,4-9H2,2H3,(H,16,20)/t10-,11+/m1/s1
InChIKeyQCPBXFMVOWBDIY-MNOVXSKESA-N
MW371.42 g/mol
LogP-0.61
Rot. Bonds6

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

[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 8890127) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(prop-2-enylamino)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-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID8890127
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESC=CCNC(=O)[C@@H](C)OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1
InChIInChI=1S/C15H21N3O6S/c1-3-7-16-14(20)10(2)24-15(21)12-4-5-13(19)18(17-12)11-6-8-25(22,23)9-11/h3,10-11H,1,4-9H2,2H3,(H,16,20)/t10-,11+/m1/s1
InChIKeyQCPBXFMVOWBDIY-MNOVXSKESA-N
XLogP-0.61
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(prop-2-enylamino)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-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 8890127) is [(2R)-1-oxo-1-(prop-2-enylamino)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-(prop-2-enylamino)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-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is C=CCNC(=O)[C@@H](C)OC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1.
What is the InChIKey of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is QCPBXFMVOWBDIY-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21N3O6S/c1-3-7-16-14(20)10(2)24-15(21)12-4-5-13(19)18(17-12)11-6-8-25(22,23)9-11/h3,10-11H,1,4-9H2,2H3,(H,16,20)/t10-,11+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 371.42 g/mol, XLogP of -0.61, 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-(prop-2-enylamino)propan-2-yl] 1-[(3S)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 8890127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).