bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride

C40H42Cl3N6O3S2- — CID 158364354

IUPACbis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride
SMILESCl.NC(=O)c1nnc(CC2CCCCC2)c2cc(-c3ccc(Cl)cc3)sc12.NC(=O)c1nnc(CC2CCCCC2)c2cc(-c3ccc(Cl)cc3)sc12.[OH-]
InChIInChI=1S/2C20H20ClN3OS.ClH.H2O/c2*21-14-8-6-13(7-9-14)17-11-15-16(10-12-4-2-1-3-5-12)23-24-18(20(22)25)19(15)26-17;;/h2*6-9,11-12H,1-5,10H2,(H2,22,25);1H;1H2/p-1
InChIKeyFEIWMZGNGOMRGK-UHFFFAOYSA-M
MW825.31 g/mol
LogP10.71
Rot. Bonds8

About bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride

bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride (PubChem CID 158364354) has the molecular formula C40H42Cl3N6O3S2- and a molecular weight of 825.31 g/mol. Its IUPAC name is bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride.

Molecular Properties

Compound Namebis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride
PubChem CID158364354
Molecular FormulaC40H42Cl3N6O3S2-
Molecular Weight825.31 g/mol
Exact Mass823.18
IUPAC Namebis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride
SMILESCl.NC(=O)c1nnc(CC2CCCCC2)c2cc(-c3ccc(Cl)cc3)sc12.NC(=O)c1nnc(CC2CCCCC2)c2cc(-c3ccc(Cl)cc3)sc12.[OH-]
InChIInChI=1S/2C20H20ClN3OS.ClH.H2O/c2*21-14-8-6-13(7-9-14)17-11-15-16(10-12-4-2-1-3-5-12)23-24-18(20(22)25)19(15)26-17;;/h2*6-9,11-12H,1-5,10H2,(H2,22,25);1H;1H2/p-1
InChIKeyFEIWMZGNGOMRGK-UHFFFAOYSA-M
XLogP10.71
TPSA167.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.31
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride?
The IUPAC name of bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride (CID 158364354) is bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride.
What is the SMILES notation for bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride?
The canonical SMILES for bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride is Cl.NC(=O)c1nnc(CC2CCCCC2)c2cc(-c3ccc(Cl)cc3)sc12.NC(=O)c1nnc(CC2CCCCC2)c2cc(-c3ccc(Cl)cc3)sc12.[OH-].
What is the InChIKey of bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride?
The InChIKey is FEIWMZGNGOMRGK-UHFFFAOYSA-M. The full InChI is InChI=1S/2C20H20ClN3OS.ClH.H2O/c2*21-14-8-6-13(7-9-14)17-11-15-16(10-12-4-2-1-3-5-12)23-24-18(20(22)25)19(15)26-17;;/h2*6-9,11-12H,1-5,10H2,(H2,22,25);1H;1H2/p-1.
What are the key properties of bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride?
bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride has a molecular weight of 825.31 g/mol, XLogP of 10.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-chlorophenyl)-4-(cyclohexylmethyl)thieno[2,3-d]pyridazine-7-carboxamide);hydroxide;hydrochloride is sourced from PubChem (CID 158364354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).