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

C20H23NO3S — CID 130285837

IUPAC2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESCCc1cc(OCc2ccc(C)nc2C)cc2c1C(CC(=O)O)CS2
InChIInChI=1S/C20H23NO3S/c1-4-14-7-17(24-10-15-6-5-12(2)21-13(15)3)9-18-20(14)16(11-25-18)8-19(22)23/h5-7,9,16H,4,8,10-11H2,1-3H3,(H,22,23)
InChIKeyUBFDBJGPOTYHKE-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.50
Rot. Bonds6

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

2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (PubChem CID 130285837) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
PubChem CID130285837
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESCCc1cc(OCc2ccc(C)nc2C)cc2c1C(CC(=O)O)CS2
InChIInChI=1S/C20H23NO3S/c1-4-14-7-17(24-10-15-6-5-12(2)21-13(15)3)9-18-20(14)16(11-25-18)8-19(22)23/h5-7,9,16H,4,8,10-11H2,1-3H3,(H,22,23)
InChIKeyUBFDBJGPOTYHKE-UHFFFAOYSA-N
XLogP4.50
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-formyl-1-benzothiophen-3-yl]acetic acid
CID 118656141
2-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 83911058
2-(4-hydroxy-2,3-dihydro-1-benzothiophen-3-yl)acetic acid
CID 117200338
2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 144732341
2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 67085416
2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid
CID 138004182
2-[6-[(2-hydroxy-4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123398259
2,6-dimethyl-3-[[4-(piperidin-3-ylmethyl)phenoxy]methyl]pyridine
CID 167966541
3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-ethylthiophene-2-carboxylic acid
CID 79205672
2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471804
2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471794
2-[(2,6-dimethyl-3-pyridinyl)oxy]acetic acid
CID 91618796

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (CID 130285837) is 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is CCc1cc(OCc2ccc(C)nc2C)cc2c1C(CC(=O)O)CS2.
What is the InChIKey of 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The InChIKey is UBFDBJGPOTYHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-4-14-7-17(24-10-15-6-5-12(2)21-13(15)3)9-18-20(14)16(11-25-18)8-19(22)23/h5-7,9,16H,4,8,10-11H2,1-3H3,(H,22,23).
What are the key properties of 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid has a molecular weight of 357.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 130285837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).