2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid

C26H23NO6S — CID 54287750

IUPAC2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid
SMILESCOc1ccc(-c2cc(CSc3ncccc3O)c(-c3ccc(CC(=O)O)cc3)o2)cc1OC
InChIInChI=1S/C26H23NO6S/c1-31-21-10-9-18(13-23(21)32-2)22-14-19(15-34-26-20(28)4-3-11-27-26)25(33-22)17-7-5-16(6-8-17)12-24(29)30/h3-11,13-14,28H,12,15H2,1-2H3,(H,29,30)
InChIKeyRVISGNWGZGZYIW-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.65
Rot. Bonds9

About 2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid

2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid (PubChem CID 54287750) has the molecular formula C26H23NO6S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid
PubChem CID54287750
Molecular FormulaC26H23NO6S
Molecular Weight477.54 g/mol
Exact Mass477.12
IUPAC Name2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid
SMILESCOc1ccc(-c2cc(CSc3ncccc3O)c(-c3ccc(CC(=O)O)cc3)o2)cc1OC
InChIInChI=1S/C26H23NO6S/c1-31-21-10-9-18(13-23(21)32-2)22-14-19(15-34-26-20(28)4-3-11-27-26)25(33-22)17-7-5-16(6-8-17)12-24(29)30/h3-11,13-14,28H,12,15H2,1-2H3,(H,29,30)
InChIKeyRVISGNWGZGZYIW-UHFFFAOYSA-N
XLogP5.65
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid (CID 54287750) is 2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid is COc1ccc(-c2cc(CSc3ncccc3O)c(-c3ccc(CC(=O)O)cc3)o2)cc1OC.
What is the InChIKey of 2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid?
The InChIKey is RVISGNWGZGZYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6S/c1-31-21-10-9-18(13-23(21)32-2)22-14-19(15-34-26-20(28)4-3-11-27-26)25(33-22)17-7-5-16(6-8-17)12-24(29)30/h3-11,13-14,28H,12,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid?
2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid has a molecular weight of 477.54 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,4-dimethoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]furan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 54287750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).