2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid

C15H13Cl3N2O2S — CID 59834466

IUPAC2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid
SMILESCC(C)c1cc(Sc2c(Cl)cc(CC(=O)O)cc2Cl)nnc1Cl
InChIInChI=1S/C15H13Cl3N2O2S/c1-7(2)9-6-12(19-20-15(9)18)23-14-10(16)3-8(4-11(14)17)5-13(21)22/h3-4,6-7H,5H2,1-2H3,(H,21,22)
InChIKeyUKWVIFGYGADKAC-UHFFFAOYSA-N
MW391.71 g/mol
LogP5.34
Rot. Bonds5

About 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid

2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid (PubChem CID 59834466) has the molecular formula C15H13Cl3N2O2S and a molecular weight of 391.71 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid
PubChem CID59834466
Molecular FormulaC15H13Cl3N2O2S
Molecular Weight391.71 g/mol
Exact Mass389.98
IUPAC Name2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid
SMILESCC(C)c1cc(Sc2c(Cl)cc(CC(=O)O)cc2Cl)nnc1Cl
InChIInChI=1S/C15H13Cl3N2O2S/c1-7(2)9-6-12(19-20-15(9)18)23-14-10(16)3-8(4-11(14)17)5-13(21)22/h3-4,6-7H,5H2,1-2H3,(H,21,22)
InChIKeyUKWVIFGYGADKAC-UHFFFAOYSA-N
XLogP5.34
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.71
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid (CID 59834466) is 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid is CC(C)c1cc(Sc2c(Cl)cc(CC(=O)O)cc2Cl)nnc1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid?
The InChIKey is UKWVIFGYGADKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2O2S/c1-7(2)9-6-12(19-20-15(9)18)23-14-10(16)3-8(4-11(14)17)5-13(21)22/h3-4,6-7H,5H2,1-2H3,(H,21,22).
What are the key properties of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid?
2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid has a molecular weight of 391.71 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 59834466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).