methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate

C14H13NO3S — CID 168792580

IUPACmethyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate
SMILESCOC(=O)c1ccc(Sc2cnccc2OC)cc1
InChIInChI=1S/C14H13NO3S/c1-17-12-7-8-15-9-13(12)19-11-5-3-10(4-6-11)14(16)18-2/h3-9H,1-2H3
InChIKeyQZTLAGUJAJMZER-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.03
Rot. Bonds4

About methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate

methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate (PubChem CID 168792580) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate
PubChem CID168792580
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Namemethyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate
SMILESCOC(=O)c1ccc(Sc2cnccc2OC)cc1
InChIInChI=1S/C14H13NO3S/c1-17-12-7-8-15-9-13(12)19-11-5-3-10(4-6-11)14(16)18-2/h3-9H,1-2H3
InChIKeyQZTLAGUJAJMZER-UHFFFAOYSA-N
XLogP3.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-hydroxy-2-methoxyphenyl)sulfanylbenzoate
CID 91879834
methyl 4-(4-amino-2-hydroxyphenyl)sulfanylbenzoate
CID 91880110
methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate
CID 168792201
methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209
dichloroplatinum;bis(methyl pyridine-4-carboxylate)
CID 4684281
3-hydroxy-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878751
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methyl 4-[2-(methylcarbamoyl)phenyl]sulfanylbenzoate
CID 10638032
methyl 4-(2-amino-4-hydroxyphenyl)sulfanylbenzoate
CID 91879833
methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
CID 91877532
methyl 4-methoxy-3-pyridin-3-ylbenzoate
CID 46317451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate?
The IUPAC name of methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate (CID 168792580) is methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate?
The canonical SMILES for methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate is COC(=O)c1ccc(Sc2cnccc2OC)cc1.
What is the InChIKey of methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate?
The InChIKey is QZTLAGUJAJMZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-17-12-7-8-15-9-13(12)19-11-5-3-10(4-6-11)14(16)18-2/h3-9H,1-2H3.
What are the key properties of methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate?
methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate has a molecular weight of 275.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate is sourced from PubChem (CID 168792580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).