methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate

C14H13ClN2O2S — CID 174708679

IUPACmethyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cc2nc(C)ncc2S)ccc1Cl
InChIInChI=1S/C14H13ClN2O2S/c1-8-16-7-13(20)12(17-8)6-9-3-4-11(15)10(5-9)14(18)19-2/h3-5,7,20H,6H2,1-2H3
InChIKeyNQBWNJPRBQHUGE-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.10
Rot. Bonds3

About methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate

methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate (PubChem CID 174708679) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate
PubChem CID174708679
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Namemethyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cc2nc(C)ncc2S)ccc1Cl
InChIInChI=1S/C14H13ClN2O2S/c1-8-16-7-13(20)12(17-8)6-9-3-4-11(15)10(5-9)14(18)19-2/h3-5,7,20H,6H2,1-2H3
InChIKeyNQBWNJPRBQHUGE-UHFFFAOYSA-N
XLogP3.10
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-5-(6-methyl-3-pyridinyl)benzoate
CID 58818175
methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate
CID 2748079
methyl 5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chlorobenzoate
CID 139036162
methyl 2-[(3,4-dichlorophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115422892
methyl 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)benzoate
CID 166607583
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
methyl 2-chloro-5-[(3-methylbutanoylamino)methyl]benzoate
CID 89443118
methyl 2-methyl-6-(methylamino)quinazoline-7-carboxylate
CID 175917571
methyl 2-chloro-5-(1H-pyrazol-4-yl)benzoate
CID 129283677
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2-chloro-5-cyanobenzoate
CID 16659388

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate (CID 174708679) is methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate is COC(=O)c1cc(Cc2nc(C)ncc2S)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate?
The InChIKey is NQBWNJPRBQHUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-8-16-7-13(20)12(17-8)6-9-3-4-11(15)10(5-9)14(18)19-2/h3-5,7,20H,6H2,1-2H3.
What are the key properties of methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate?
methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate has a molecular weight of 308.79 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(2-methyl-5-sulfanylpyrimidin-4-yl)methyl]benzoate is sourced from PubChem (CID 174708679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).