methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate

C16H15NO3S — CID 58835187

IUPACmethyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C=O)c(C)n2)cc1C
InChIInChI=1S/C16H15NO3S/c1-10-8-13(5-6-14(10)16(19)20-3)21-15-7-4-12(9-18)11(2)17-15/h4-9H,1-3H3
InChIKeyADVBCJDFZCBAMV-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.45
Rot. Bonds4

About methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate

methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate (PubChem CID 58835187) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate
PubChem CID58835187
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C=O)c(C)n2)cc1C
InChIInChI=1S/C16H15NO3S/c1-10-8-13(5-6-14(10)16(19)20-3)21-15-7-4-12(9-18)11(2)17-15/h4-9H,1-3H3
InChIKeyADVBCJDFZCBAMV-UHFFFAOYSA-N
XLogP3.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate?
The IUPAC name of methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate (CID 58835187) is methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate is COC(=O)c1ccc(Sc2ccc(C=O)c(C)n2)cc1C.
What is the InChIKey of methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate?
The InChIKey is ADVBCJDFZCBAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-10-8-13(5-6-14(10)16(19)20-3)21-15-7-4-12(9-18)11(2)17-15/h4-9H,1-3H3.
What are the key properties of methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate?
methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate has a molecular weight of 301.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-formyl-6-methyl-2-pyridinyl)sulfanyl]-2-methylbenzoate is sourced from PubChem (CID 58835187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).