6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide

C24H22ClN3OS — CID 169188870

IUPAC6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide
SMILESCc1ccc(SNC(=O)N2CCC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C24H22ClN3OS/c1-17-7-13-21(14-8-17)30-27-24(29)28-16-15-22(18-5-3-2-4-6-18)23(26-28)19-9-11-20(25)12-10-19/h2-14,22H,15-16H2,1H3,(H,27,29)
InChIKeyCBRHTRKMONFHRC-UHFFFAOYSA-N
MW435.98 g/mol
LogP6.26
Rot. Bonds4

About 6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide

6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide (PubChem CID 169188870) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide
PubChem CID169188870
Molecular FormulaC24H22ClN3OS
Molecular Weight435.98 g/mol
Exact Mass435.12
IUPAC Name6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide
SMILESCc1ccc(SNC(=O)N2CCC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C24H22ClN3OS/c1-17-7-13-21(14-8-17)30-27-24(29)28-16-15-22(18-5-3-2-4-6-18)23(26-28)19-9-11-20(25)12-10-19/h2-14,22H,15-16H2,1H3,(H,27,29)
InChIKeyCBRHTRKMONFHRC-UHFFFAOYSA-N
XLogP6.26
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide (CID 169188870) is 6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide is Cc1ccc(SNC(=O)N2CCC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide?
The InChIKey is CBRHTRKMONFHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3OS/c1-17-7-13-21(14-8-17)30-27-24(29)28-16-15-22(18-5-3-2-4-6-18)23(26-28)19-9-11-20(25)12-10-19/h2-14,22H,15-16H2,1H3,(H,27,29).
What are the key properties of 6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide?
6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide has a molecular weight of 435.98 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-(4-methylphenyl)sulfanyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboxamide is sourced from PubChem (CID 169188870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).