methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate

C13H10BrNO2S — CID 168792201

IUPACmethyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate
SMILESCOC(=O)c1ccc(Sc2cncc(Br)c2)cc1
InChIInChI=1S/C13H10BrNO2S/c1-17-13(16)9-2-4-11(5-3-9)18-12-6-10(14)7-15-8-12/h2-8H,1H3
InChIKeyBIDDYQMUUPHVNE-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.78
Rot. Bonds3

About methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate

methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate (PubChem CID 168792201) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate
PubChem CID168792201
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Namemethyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate
SMILESCOC(=O)c1ccc(Sc2cncc(Br)c2)cc1
InChIInChI=1S/C13H10BrNO2S/c1-17-13(16)9-2-4-11(5-3-9)18-12-6-10(14)7-15-8-12/h2-8H,1H3
InChIKeyBIDDYQMUUPHVNE-UHFFFAOYSA-N
XLogP3.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
CID 1207607
methyl 4-(2-amino-4-bromophenyl)sulfanylbenzoate
CID 91877532
(2-methoxy-4-methoxycarbonylphenyl) 5-bromopyridine-3-carboxylate
CID 18076718
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
5-bromo-N-methoxypyridine-3-carboxamide
CID 51279281
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
2-methoxycarbonyl-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878764
methyl 4-(4-hydroxy-3-iodophenyl)sulfanylbenzoate
CID 91879812
methyl 4-[(4-methoxy-3-pyridinyl)sulfanyl]benzoate
CID 168792580
methyl 4-(4-bromophenyl)sulfanyl-3-chlorobenzoate
CID 91877512
methyl 3-(5-bromo-3-pyridinyl)-3-hydroxyprop-2-enoate
CID 170919729
methyl 2-[(5-bromo-3-pyridinyl)amino]pyridine-4-carboxylate
CID 114222382

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate?
The IUPAC name of methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate (CID 168792201) is methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate.
What is the SMILES notation for methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate?
The canonical SMILES for methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate is COC(=O)c1ccc(Sc2cncc(Br)c2)cc1.
What is the InChIKey of methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate?
The InChIKey is BIDDYQMUUPHVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c1-17-13(16)9-2-4-11(5-3-9)18-12-6-10(14)7-15-8-12/h2-8H,1H3.
What are the key properties of methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate?
methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate has a molecular weight of 324.20 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-3-pyridinyl)sulfanyl]benzoate is sourced from PubChem (CID 168792201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).