2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid

C22H20N2O5S — CID 89107575

IUPAC2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)c2cccnc2)cc1CS
InChIInChI=1S/C22H20N2O5S/c1-28-19-6-4-14(10-21(25)26)9-20(19)29-18-7-5-17(11-16(18)13-30)24-22(27)15-3-2-8-23-12-15/h2-9,11-12,30H,10,13H2,1H3,(H,24,27)(H,25,26)
InChIKeyYMYYSWAVJCMPQY-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.19
Rot. Bonds8

About 2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid

2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid (PubChem CID 89107575) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid
PubChem CID89107575
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)c2cccnc2)cc1CS
InChIInChI=1S/C22H20N2O5S/c1-28-19-6-4-14(10-21(25)26)9-20(19)29-18-7-5-17(11-16(18)13-30)24-22(27)15-3-2-8-23-12-15/h2-9,11-12,30H,10,13H2,1H3,(H,24,27)(H,25,26)
InChIKeyYMYYSWAVJCMPQY-UHFFFAOYSA-N
XLogP4.19
TPSA97.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methoxyphenyl)pyridine-3-carboxamide
CID 731708
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]pyridine-3-carboxamide
CID 39023791
CID 71268580
CID 71268580
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852
N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926458
N-[3-[6-[2-(3,4-dimethoxyphenyl)ethoxy]-2-pyridinyl]phenyl]pyridine-3-carboxamide
CID 70804278
N-[3-(methoxymethyl)phenyl]pyridine-3-carboxamide
CID 32638262
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]pyridine-3-carboxamide
CID 35390097
N-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157890
3,4-dimethoxy-N-(4-pyridin-3-yloxyphenyl)benzamide
CID 90643074
N-[2-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]pyridine-3-carboxamide
CID 108926042
2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 66662158

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid (CID 89107575) is 2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)c2cccnc2)cc1CS.
What is the InChIKey of 2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid?
The InChIKey is YMYYSWAVJCMPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-28-19-6-4-14(10-21(25)26)9-20(19)29-18-7-5-17(11-16(18)13-30)24-22(27)15-3-2-8-23-12-15/h2-9,11-12,30H,10,13H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid?
2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid has a molecular weight of 424.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 89107575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).