methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate

C14H12N2O3S — CID 154930801

IUPACmethyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(SC)ncc2C=O)cc1
InChIInChI=1S/C14H12N2O3S/c1-19-13(18)10-5-3-9(4-6-10)12-11(8-17)7-15-14(16-12)20-2/h3-8H,1-2H3
InChIKeyXUMRCZUYXVPYNG-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.46
Rot. Bonds4

About methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate

methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate (PubChem CID 154930801) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate
PubChem CID154930801
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Namemethyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc(SC)ncc2C=O)cc1
InChIInChI=1S/C14H12N2O3S/c1-19-13(18)10-5-3-9(4-6-10)12-11(8-17)7-15-14(16-12)20-2/h3-8H,1-2H3
InChIKeyXUMRCZUYXVPYNG-UHFFFAOYSA-N
XLogP2.46
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-chloro-2-methylsulfanylpyrimidine-5-carbonyl)amino]benzoate
CID 18858809
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 5-methyl-2-methylsulfanylpyrimidine-4-carboxylate
CID 22386205
methyl 2,4-bis(methylsulfanyl)pyrimidine-5-carboxylate
CID 130206256
methyl 4-(3-ethenyl-2-pyridinyl)benzoate
CID 59725668
methyl 4-(sulfinylamino)benzoate
CID 13212869
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403
methyl 6-methylsulfanylpyridine-3-carboxylate
CID 901959
methyl 4-(3,5-difluoro-4-formylphenyl)benzoate
CID 135230825
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanylmethyl]benzoate
CID 6408885
methyl 2-[(5-formyl-2-methylsulfanylpyrimidin-4-yl)-[(2S)-1-methoxypropan-2-yl]amino]acetate
CID 166513391

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate?
The IUPAC name of methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate (CID 154930801) is methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate?
The canonical SMILES for methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate is COC(=O)c1ccc(-c2nc(SC)ncc2C=O)cc1.
What is the InChIKey of methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate?
The InChIKey is XUMRCZUYXVPYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-19-13(18)10-5-3-9(4-6-10)12-11(8-17)7-15-14(16-12)20-2/h3-8H,1-2H3.
What are the key properties of methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate?
methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate has a molecular weight of 288.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-formyl-2-methylsulfanylpyrimidin-4-yl)benzoate is sourced from PubChem (CID 154930801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).