methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate

C25H20N2O2S2 — CID 3844370

IUPACmethyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1cc(Sc2ccc(C)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H20N2O2S2/c1-17-12-14-19(15-13-17)30-22-16-23(27-24(26-22)18-8-4-3-5-9-18)31-21-11-7-6-10-20(21)25(28)29-2/h3-16H,1-2H3
InChIKeyJYJMTPBDWSJGPG-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.54
Rot. Bonds6

About methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate

methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate (PubChem CID 3844370) has the molecular formula C25H20N2O2S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate
PubChem CID3844370
Molecular FormulaC25H20N2O2S2
Molecular Weight444.58 g/mol
Exact Mass444.10
IUPAC Namemethyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1cc(Sc2ccc(C)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C25H20N2O2S2/c1-17-12-14-19(15-13-17)30-22-16-23(27-24(26-22)18-8-4-3-5-9-18)31-21-11-7-6-10-20(21)25(28)29-2/h3-16H,1-2H3
InChIKeyJYJMTPBDWSJGPG-UHFFFAOYSA-N
XLogP6.54
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate (CID 3844370) is methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1cc(Sc2ccc(C)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate?
The InChIKey is JYJMTPBDWSJGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S2/c1-17-12-14-19(15-13-17)30-22-16-23(27-24(26-22)18-8-4-3-5-9-18)31-21-11-7-6-10-20(21)25(28)29-2/h3-16H,1-2H3.
What are the key properties of methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate?
methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate has a molecular weight of 444.58 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(4-methylphenyl)sulfanyl-2-phenylpyrimidin-4-yl]sulfanylbenzoate is sourced from PubChem (CID 3844370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).