2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid

C25H25N3O8S2 — CID 24775936

IUPAC2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
SMILESCOc1ccc2c(c1)nc([S@@](=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)/t37-/m0/s1
InChIKeyPPCGSVWOZKNPCX-QNGWXLTQSA-N
MW559.62 g/mol
LogP3.07
Rot. Bonds10

About 2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid

2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid (PubChem CID 24775936) has the molecular formula C25H25N3O8S2 and a molecular weight of 559.62 g/mol. Its IUPAC name is 2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
PubChem CID24775936
Molecular FormulaC25H25N3O8S2
Molecular Weight559.62 g/mol
Exact Mass559.11
IUPAC Name2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
SMILESCOc1ccc2c(c1)nc([S@@](=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)/t37-/m0/s1
InChIKeyPPCGSVWOZKNPCX-QNGWXLTQSA-N
XLogP3.07
TPSA146.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
The IUPAC name of 2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid (CID 24775936) is 2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid is COc1ccc2c(c1)nc([S@@](=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
The InChIKey is PPCGSVWOZKNPCX-QNGWXLTQSA-N. The full InChI is InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)/t37-/m0/s1.
What are the key properties of 2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?
2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid has a molecular weight of 559.62 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid is sourced from PubChem (CID 24775936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).