2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide

C23H23Cl2N3O3S — CID 162522531

IUPAC2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide
SMILESCOc1ccc(NC(=O)CSc2cc(Cl)c(Cc3ccc(O)c(C(C)C)c3)c(Cl)c2)nn1
InChIInChI=1S/C23H23Cl2N3O3S/c1-13(2)16-8-14(4-5-20(16)29)9-17-18(24)10-15(11-19(17)25)32-12-22(30)26-21-6-7-23(31-3)28-27-21/h4-8,10-11,13,29H,9,12H2,1-3H3,(H,26,27,30)
InChIKeyLYJRFUVHNQONGP-UHFFFAOYSA-N
MW492.43 g/mol
LogP5.94
Rot. Bonds8

About 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide

2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide (PubChem CID 162522531) has the molecular formula C23H23Cl2N3O3S and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide
PubChem CID162522531
Molecular FormulaC23H23Cl2N3O3S
Molecular Weight492.43 g/mol
Exact Mass491.08
IUPAC Name2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide
SMILESCOc1ccc(NC(=O)CSc2cc(Cl)c(Cc3ccc(O)c(C(C)C)c3)c(Cl)c2)nn1
InChIInChI=1S/C23H23Cl2N3O3S/c1-13(2)16-8-14(4-5-20(16)29)9-17-18(24)10-15(11-19(17)25)32-12-22(30)26-21-6-7-23(31-3)28-27-21/h4-8,10-11,13,29H,9,12H2,1-3H3,(H,26,27,30)
InChIKeyLYJRFUVHNQONGP-UHFFFAOYSA-N
XLogP5.94
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide?
The IUPAC name of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide (CID 162522531) is 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide is COc1ccc(NC(=O)CSc2cc(Cl)c(Cc3ccc(O)c(C(C)C)c3)c(Cl)c2)nn1.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide?
The InChIKey is LYJRFUVHNQONGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3S/c1-13(2)16-8-14(4-5-20(16)29)9-17-18(24)10-15(11-19(17)25)32-12-22(30)26-21-6-7-23(31-3)28-27-21/h4-8,10-11,13,29H,9,12H2,1-3H3,(H,26,27,30).
What are the key properties of 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide?
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide has a molecular weight of 492.43 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenyl]sulfanyl-N-(6-methoxypyridazin-3-yl)acetamide is sourced from PubChem (CID 162522531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).