methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate

C20H18N2O2S2 — CID 134929830

IUPACmethyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(SCc2ccccc2)Sc2ncccn2)cc1
InChIInChI=1S/C20H18N2O2S2/c1-24-18(23)16-8-10-17(11-9-16)19(26-20-21-12-5-13-22-20)25-14-15-6-3-2-4-7-15/h2-13,19H,14H2,1H3
InChIKeyYMOGFRFQQDHKKM-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.99
Rot. Bonds7

About methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate

methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate (PubChem CID 134929830) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate
PubChem CID134929830
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Namemethyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(SCc2ccccc2)Sc2ncccn2)cc1
InChIInChI=1S/C20H18N2O2S2/c1-24-18(23)16-8-10-17(11-9-16)19(26-20-21-12-5-13-22-20)25-14-15-6-3-2-4-7-15/h2-13,19H,14H2,1H3
InChIKeyYMOGFRFQQDHKKM-UHFFFAOYSA-N
XLogP4.99
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(4-Methyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 963556
3-[(2-Pyrimidinylthio)methyl]benzoic acid
CID 893783
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
CID 7217853
4-Cyanobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
CID 46905029
Methyl 4-[(pyrimidin-2-ylthio)methyl]benzoate
CID 715507
Methyl 4-[(4,6-diaminopyrimidin-2-ylthio)methyl]benzoate
CID 958878
Methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2809296
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 2,6-difluorobenzoate
CID 7217924
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate
CID 7217862
methyl 4-[[methyl-[(4R)-2-oxo-4-(pyrimidin-2-ylsulfanylmethyl)azetidine-1-carbonyl]amino]methyl]benzoate
CID 479678
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] benzoate
CID 7217852
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-methylbenzoate
CID 7217861

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate?
The IUPAC name of methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate (CID 134929830) is methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate.
What is the SMILES notation for methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate?
The canonical SMILES for methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate is COC(=O)c1ccc(C(SCc2ccccc2)Sc2ncccn2)cc1.
What is the InChIKey of methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate?
The InChIKey is YMOGFRFQQDHKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-24-18(23)16-8-10-17(11-9-16)19(26-20-21-12-5-13-22-20)25-14-15-6-3-2-4-7-15/h2-13,19H,14H2,1H3.
What are the key properties of methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate?
methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate has a molecular weight of 382.51 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzylsulfanyl(pyrimidin-2-ylsulfanyl)methyl]benzoate is sourced from PubChem (CID 134929830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).