ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane

C22H22Cl2N2O2S — CID 123201108

IUPACethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane
SMILESC=C1CCCCC1.CCOC(=O)c1nnc(Cl)c2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C15H10Cl2N2O2S.C7H12/c1-2-21-15(20)12-13-10(14(17)19-18-12)7-11(22-13)8-3-5-9(16)6-4-8;1-7-5-3-2-4-6-7/h3-7H,2H2,1H3;1-6H2
InChIKeyHZLQCWOHGRSOKO-UHFFFAOYSA-N
MW449.40 g/mol
LogP7.35
Rot. Bonds3

About ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane

ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane (PubChem CID 123201108) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane.

Molecular Properties

Compound Nameethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane
PubChem CID123201108
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC Nameethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane
SMILESC=C1CCCCC1.CCOC(=O)c1nnc(Cl)c2cc(-c3ccc(Cl)cc3)sc12
InChIInChI=1S/C15H10Cl2N2O2S.C7H12/c1-2-21-15(20)12-13-10(14(17)19-18-12)7-11(22-13)8-3-5-9(16)6-4-8;1-7-5-3-2-4-6-7/h3-7H,2H2,1H3;1-6H2
InChIKeyHZLQCWOHGRSOKO-UHFFFAOYSA-N
XLogP7.35
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;ethyl 2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxylate;hydrate
CID 161097172
3-(bromomethyl)-4H-pyran;2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;ethyl 2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxylate
CID 159425230
ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate
CID 44514941
ethyl 2-(4-fluorophenyl)-4-oxo-5H-thieno[2,3-d]pyridazine-7-carboxylate
CID 58739134
2-(4-chlorophenyl)-4-(piperidin-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide;methanamine
CID 143836312
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279
2-(4-chlorophenyl)-N-methyl-4-(oxolan-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
CID 58103194
2-(4-chlorophenyl)-4-(4H-pyran-3-ylmethyl)thieno[2,3-d]pyridazine-7-carboxamide
CID 71053442
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537
2-(4-chlorophenyl)-N-methyl-4-(1H-pyrrol-3-ylamino)thieno[2,3-d]pyridazine-7-carboxamide
CID 51034772
4-(cyclohexylmethyl)-2-(4-fluorophenyl)thieno[2,3-d]pyridazine-7-carboxamide
CID 58103172
ethyl 1-(2-aminoethyl)-5-(4-chlorophenyl)triazole-4-carboxylate
CID 103105629

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane?
The IUPAC name of ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane (CID 123201108) is ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane.
What is the SMILES notation for ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane?
The canonical SMILES for ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane is C=C1CCCCC1.CCOC(=O)c1nnc(Cl)c2cc(-c3ccc(Cl)cc3)sc12.
What is the InChIKey of ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane?
The InChIKey is HZLQCWOHGRSOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2S.C7H12/c1-2-21-15(20)12-13-10(14(17)19-18-12)7-11(22-13)8-3-5-9(16)6-4-8;1-7-5-3-2-4-6-7/h3-7H,2H2,1H3;1-6H2.
What are the key properties of ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane?
ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane has a molecular weight of 449.40 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(4-chlorophenyl)thieno[2,3-d]pyridazine-7-carboxylate;methylidenecyclohexane is sourced from PubChem (CID 123201108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).