6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one

C23H24N2O4S — CID 143092627

IUPAC6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
SMILESCC1C(Oc2ccc(=O)n(C)n2)c2cc(Sc3cccc(O)c3)ccc2OC1(C)C
InChIInChI=1S/C23H24N2O4S/c1-14-22(28-20-10-11-21(27)25(4)24-20)18-13-17(8-9-19(18)29-23(14,2)3)30-16-7-5-6-15(26)12-16/h5-14,22,26H,1-4H3
InChIKeyKRCDSSXWLAHTHV-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.56
Rot. Bonds4

About 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one

6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one (PubChem CID 143092627) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
PubChem CID143092627
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one
SMILESCC1C(Oc2ccc(=O)n(C)n2)c2cc(Sc3cccc(O)c3)ccc2OC1(C)C
InChIInChI=1S/C23H24N2O4S/c1-14-22(28-20-10-11-21(27)25(4)24-20)18-13-17(8-9-19(18)29-23(14,2)3)30-16-7-5-6-15(26)12-16/h5-14,22,26H,1-4H3
InChIKeyKRCDSSXWLAHTHV-UHFFFAOYSA-N
XLogP4.56
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
The IUPAC name of 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one (CID 143092627) is 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one is CC1C(Oc2ccc(=O)n(C)n2)c2cc(Sc3cccc(O)c3)ccc2OC1(C)C.
What is the InChIKey of 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
The InChIKey is KRCDSSXWLAHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-14-22(28-20-10-11-21(27)25(4)24-20)18-13-17(8-9-19(18)29-23(14,2)3)30-16-7-5-6-15(26)12-16/h5-14,22,26H,1-4H3.
What are the key properties of 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one?
6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one has a molecular weight of 424.52 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-hydroxyphenyl)sulfanyl-2,2,3-trimethyl-3,4-dihydrochromen-4-yl]oxy]-2-methylpyridazin-3-one is sourced from PubChem (CID 143092627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).