2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid

C20H21NO3S — CID 118656146

IUPAC2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid
SMILESCc1cc(C)c(COc2cc(C)c3c(C(C)C(=O)O)csc3c2)cn1
InChIInChI=1S/C20H21NO3S/c1-11-5-13(3)21-8-15(11)9-24-16-6-12(2)19-17(14(4)20(22)23)10-25-18(19)7-16/h5-8,10,14H,9H2,1-4H3,(H,22,23)
InChIKeyPLVKSDBJIJYXRJ-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.99
Rot. Bonds5

About 2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid

2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid (PubChem CID 118656146) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid
PubChem CID118656146
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid
SMILESCc1cc(C)c(COc2cc(C)c3c(C(C)C(=O)O)csc3c2)cn1
InChIInChI=1S/C20H21NO3S/c1-11-5-13(3)21-8-15(11)9-24-16-6-12(2)19-17(14(4)20(22)23)10-25-18(19)7-16/h5-8,10,14H,9H2,1-4H3,(H,22,23)
InChIKeyPLVKSDBJIJYXRJ-UHFFFAOYSA-N
XLogP4.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid?
The IUPAC name of 2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid (CID 118656146) is 2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid.
What is the SMILES notation for 2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid?
The canonical SMILES for 2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid is Cc1cc(C)c(COc2cc(C)c3c(C(C)C(=O)O)csc3c2)cn1.
What is the InChIKey of 2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid?
The InChIKey is PLVKSDBJIJYXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-11-5-13(3)21-8-15(11)9-24-16-6-12(2)19-17(14(4)20(22)23)10-25-18(19)7-16/h5-8,10,14H,9H2,1-4H3,(H,22,23).
What are the key properties of 2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid?
2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid has a molecular weight of 355.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid is sourced from PubChem (CID 118656146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).