2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide

C19H17ClN4O2S2 — CID 51033772

IUPAC2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide
SMILESCN(C)C(=O)c1nnc(NC2OCC=CS2)c2cc(-c3cccc(Cl)c3)sc12
InChIInChI=1S/C19H17ClN4O2S2/c1-24(2)18(25)15-16-13(10-14(28-16)11-5-3-6-12(20)9-11)17(23-22-15)21-19-26-7-4-8-27-19/h3-6,8-10,19H,7H2,1-2H3,(H,21,23)
InChIKeyQLAYNUDYCLMZAX-UHFFFAOYSA-N
MW432.96 g/mol
LogP4.69
Rot. Bonds4

About 2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide

2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide (PubChem CID 51033772) has the molecular formula C19H17ClN4O2S2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide
PubChem CID51033772
Molecular FormulaC19H17ClN4O2S2
Molecular Weight432.96 g/mol
Exact Mass432.05
IUPAC Name2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide
SMILESCN(C)C(=O)c1nnc(NC2OCC=CS2)c2cc(-c3cccc(Cl)c3)sc12
InChIInChI=1S/C19H17ClN4O2S2/c1-24(2)18(25)15-16-13(10-14(28-16)11-5-3-6-12(20)9-11)17(23-22-15)21-19-26-7-4-8-27-19/h3-6,8-10,19H,7H2,1-2H3,(H,21,23)
InChIKeyQLAYNUDYCLMZAX-UHFFFAOYSA-N
XLogP4.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chlorophenyl)-4-(pyrrolidin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxylic acid
CID 123865301
2-(3-chlorophenyl)-4-(furan-3-ylamino)thieno[2,3-d]pyridazine-7-carboxamide
CID 51033655
2-(3-chlorophenyl)-4-(1H-pyrrol-3-ylamino)thieno[2,3-d]pyridazine-7-carboxylic acid
CID 123271272
2-(4-chlorophenyl)-4-[[(3R)-pyrrolidin-3-yl]amino]thieno[2,3-d]pyridazine-7-carboxamide
CID 67053835
N,N-dimethyl-2-(4-methylphenyl)-4-(4H-thiopyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
CID 71053420
2-(4-chlorophenyl)-N-methyl-4-(1H-pyrrol-3-ylamino)thieno[2,3-d]pyridazine-7-carboxamide
CID 51034772
1-[5-(3-chlorophenyl)thiophen-2-yl]ethanone
CID 4190812
2-(4-chlorophenyl)-N-methyl-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
CID 58103194
2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;methanamine
CID 143836312
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98191388
2-amino-4-(3-chlorophenyl)-N,N,6-trimethylpyrimidine-5-carboxamide
CID 54852140
4-(cyclopenta-1,4-dien-1-ylmethyl)-N-methyl-2-(4-methylphenyl)thieno[2,3-d]pyridazine-7-carboxamide
CID 159036352

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide (CID 51033772) is 2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide is CN(C)C(=O)c1nnc(NC2OCC=CS2)c2cc(-c3cccc(Cl)c3)sc12.
What is the InChIKey of 2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide?
The InChIKey is QLAYNUDYCLMZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S2/c1-24(2)18(25)15-16-13(10-14(28-16)11-5-3-6-12(20)9-11)17(23-22-15)21-19-26-7-4-8-27-19/h3-6,8-10,19H,7H2,1-2H3,(H,21,23).
What are the key properties of 2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide?
2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide has a molecular weight of 432.96 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N,N-dimethyl-4-(6H-1,3-oxathiin-2-ylamino)thieno[2,3-d]pyridazine-7-carboxamide is sourced from PubChem (CID 51033772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).