N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide

C22H23N3O6S2 — CID 55361455

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O6S2/c26-21-6-4-18(23-25(21)16-7-11-33(28,29)14-16)22(27)24(13-17-2-1-10-32-17)15-3-5-19-20(12-15)31-9-8-30-19/h1-3,5,10,12,16H,4,6-9,11,13-14H2
InChIKeyOKHMSLSEWUTXJM-UHFFFAOYSA-N
MW489.58 g/mol
LogP2.22
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55361455) has the molecular formula C22H23N3O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
PubChem CID55361455
Molecular FormulaC22H23N3O6S2
Molecular Weight489.58 g/mol
Exact Mass489.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
SMILESO=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23N3O6S2/c26-21-6-4-18(23-25(21)16-7-11-33(28,29)14-16)22(27)24(13-17-2-1-10-32-17)15-3-5-19-20(12-15)31-9-8-30-19/h1-3,5,10,12,16H,4,6-9,11,13-14H2
InChIKeyOKHMSLSEWUTXJM-UHFFFAOYSA-N
XLogP2.22
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide (CID 55361455) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide is O=C(C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is OKHMSLSEWUTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S2/c26-21-6-4-18(23-25(21)16-7-11-33(28,29)14-16)22(27)24(13-17-2-1-10-32-17)15-3-5-19-20(12-15)31-9-8-30-19/h1-3,5,10,12,16H,4,6-9,11,13-14H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1,1-dioxothiolan-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55361455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).