2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid

C14H13NO3S — CID 106794298

IUPAC2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
SMILESCOc1cc(CSc2ccncc2)ccc1C(=O)O
InChIInChI=1S/C14H13NO3S/c1-18-13-8-10(2-3-12(13)14(16)17)9-19-11-4-6-15-7-5-11/h2-8H,9H2,1H3,(H,16,17)
InChIKeyJWWDYAVVDONTIA-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.08
Rot. Bonds5

About 2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid

2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid (PubChem CID 106794298) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
PubChem CID106794298
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
SMILESCOc1cc(CSc2ccncc2)ccc1C(=O)O
InChIInChI=1S/C14H13NO3S/c1-18-13-8-10(2-3-12(13)14(16)17)9-19-11-4-6-15-7-5-11/h2-8H,9H2,1H3,(H,16,17)
InChIKeyJWWDYAVVDONTIA-UHFFFAOYSA-N
XLogP3.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 106794194
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
2-methoxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzoic acid
CID 106926159
4-[(5-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794290
4-ethyl-2-methoxybenzoic acid
CID 18687349
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methoxybenzoic acid
CID 106794286
4-(3-hydroxypropylsulfanylmethyl)-2-methoxybenzoic acid
CID 106794296
2-[(3,4-dimethoxyphenyl)methylsulfanyl]benzoic acid
CID 2817401
2-amino-4-(phenylsulfanylmethyl)benzoic acid
CID 142690990
4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
1-methyl-5-(pyridin-4-ylsulfanylmethyl)pyrazole-4-carboxylic acid
CID 116630122
4-[(3,4-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140243

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid (CID 106794298) is 2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid is COc1cc(CSc2ccncc2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid?
The InChIKey is JWWDYAVVDONTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-13-8-10(2-3-12(13)14(16)17)9-19-11-4-6-15-7-5-11/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid?
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid has a molecular weight of 275.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 106794298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).