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

C19H17NO4S — CID 118656141

IUPAC2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid
SMILESCc1ccc(COc2cc(C=O)c3c(CC(=O)O)csc3c2)c(C)n1
InChIInChI=1S/C19H17NO4S/c1-11-3-4-13(12(2)20-11)9-24-16-5-14(8-21)19-15(6-18(22)23)10-25-17(19)7-16/h3-5,7-8,10H,6,9H2,1-2H3,(H,22,23)
InChIKeyLNWZASGXPFSKGB-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.93
Rot. Bonds6

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

2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid (PubChem CID 118656141) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid
PubChem CID118656141
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid
SMILESCc1ccc(COc2cc(C=O)c3c(CC(=O)O)csc3c2)c(C)n1
InChIInChI=1S/C19H17NO4S/c1-11-3-4-13(12(2)20-11)9-24-16-5-14(8-21)19-15(6-18(22)23)10-25-17(19)7-16/h3-5,7-8,10H,6,9H2,1-2H3,(H,22,23)
InChIKeyLNWZASGXPFSKGB-UHFFFAOYSA-N
XLogP3.93
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetate
CID 123497165
2-[6-[(2,4-dichlorophenyl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
CID 118656147
2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 130285837
2-[6-[(2,5-dimethyl-2H-pyrrol-3-yl)methoxy]-4-methyl-1-benzothiophen-3-yl]acetic acid
CID 123204184
methyl 2-[6-[(2,4-dichlorophenyl)methoxy]-4-ethenyl-1-benzothiophen-3-yl]acetate
CID 71721659
2-[4-chloro-6-[[(5S)-2-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]oxy]-1-benzothiophen-3-yl]acetic acid
CID 139386579
2-[4-methyl-6-[[5-(4-methylsulfonyloxyphenyl)-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 11225251
2-[6-[(4,6-dimethyl-3-pyridinyl)methoxy]-4-methyl-1-benzothiophen-3-yl]propanoic acid
CID 118656146
2-[6-[[1,3-dimethyl-4-(trifluoromethyl)-2H-pyridin-6-yl]methoxy]-4-hydroxy-1-benzothiophen-3-yl]acetic acid
CID 123281921
2-(4,6-dihydroxy-1-benzothiophen-3-yl)acetic acid
CID 130274825
ethyl 2-[6-[(4-chloro-2,6-dimethyl-3-pyridinyl)methoxy]-1-benzothiophen-3-yl]acetate
CID 118667040
2-[3-[(5-formyl-6-methyl-2-pyridinyl)oxy]phenyl]acetic acid
CID 87856736

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid (CID 118656141) is 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid is Cc1ccc(COc2cc(C=O)c3c(CC(=O)O)csc3c2)c(C)n1.
What is the InChIKey of 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid?
The InChIKey is LNWZASGXPFSKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-11-3-4-13(12(2)20-11)9-24-16-5-14(8-21)19-15(6-18(22)23)10-25-17(19)7-16/h3-5,7-8,10H,6,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid?
2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid has a molecular weight of 355.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 118656141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).