5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid

C14H12BrNO3S — CID 65339197

IUPAC5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CSc2ccc(Br)cn2)cc1C(=O)O
InChIInChI=1S/C14H12BrNO3S/c1-19-12-4-2-9(6-11(12)14(17)18)8-20-13-5-3-10(15)7-16-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyIUFXEJKULBCTSO-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.84
Rot. Bonds5

About 5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid

5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid (PubChem CID 65339197) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
PubChem CID65339197
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CSc2ccc(Br)cn2)cc1C(=O)O
InChIInChI=1S/C14H12BrNO3S/c1-19-12-4-2-9(6-11(12)14(17)18)8-20-13-5-3-10(15)7-16-13/h2-7H,8H2,1H3,(H,17,18)
InChIKeyIUFXEJKULBCTSO-UHFFFAOYSA-N
XLogP3.84
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794290
5-[(4,6-dimethyl-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 102926001
5-[(4-bromo-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339716
5-ethyl-2-methoxybenzoic acid
CID 20721149
3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 77025025
5-(2,3-dihydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 79671982
6-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301402
1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one
CID 107508349
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
2-[(5-bromo-2-pyridinyl)methoxy]-4-methoxybenzoic acid
CID 104795960
2-methoxy-5-(methylsulfonylmethyl)benzoic acid
CID 18464653

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid (CID 65339197) is 5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid is COc1ccc(CSc2ccc(Br)cn2)cc1C(=O)O.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
The InChIKey is IUFXEJKULBCTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-19-12-4-2-9(6-11(12)14(17)18)8-20-13-5-3-10(15)7-16-13/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid?
5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid has a molecular weight of 354.23 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid is sourced from PubChem (CID 65339197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).