1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone

C23H22N2O3S2 — CID 1151680

IUPAC1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C23H22N2O3S2/c1-15-4-6-17(7-5-15)21(27)14-30-23-24-16(2)12-22(25-23)29-13-20(26)18-8-10-19(28-3)11-9-18/h4-12H,13-14H2,1-3H3
InChIKeyUCVZLNNJKDOOBO-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.05
Rot. Bonds9

About 1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone

1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone (PubChem CID 1151680) has the molecular formula C23H22N2O3S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone
PubChem CID1151680
Molecular FormulaC23H22N2O3S2
Molecular Weight438.57 g/mol
Exact Mass438.11
IUPAC Name1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C23H22N2O3S2/c1-15-4-6-17(7-5-15)21(27)14-30-23-24-16(2)12-22(25-23)29-13-20(26)18-8-10-19(28-3)11-9-18/h4-12H,13-14H2,1-3H3
InChIKeyUCVZLNNJKDOOBO-UHFFFAOYSA-N
XLogP5.05
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone (CID 1151680) is 1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone is COc1ccc(C(=O)CSc2cc(C)nc(SCC(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone?
The InChIKey is UCVZLNNJKDOOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S2/c1-15-4-6-17(7-5-15)21(27)14-30-23-24-16(2)12-22(25-23)29-13-20(26)18-8-10-19(28-3)11-9-18/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone?
1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone has a molecular weight of 438.57 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 1151680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).