2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid

C26H25NO3S — CID 123198072

IUPAC2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc2c1CCC2Oc1cc2c(cn1)C(CC(=O)O)CS2
InChIInChI=1S/C26H25NO3S/c1-15-5-3-6-16(2)26(15)20-8-4-7-19-18(20)9-10-22(19)30-24-12-23-21(13-27-24)17(14-31-23)11-25(28)29/h3-8,12-13,17,22H,9-11,14H2,1-2H3,(H,28,29)
InChIKeyMXTBCDXYQCFBLA-UHFFFAOYSA-N
MW431.56 g/mol
LogP6.10
Rot. Bonds5

About 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid

2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 123198072) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
PubChem CID123198072
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc2c1CCC2Oc1cc2c(cn1)C(CC(=O)O)CS2
InChIInChI=1S/C26H25NO3S/c1-15-5-3-6-16(2)26(15)20-8-4-7-19-18(20)9-10-22(19)30-24-12-23-21(13-27-24)17(14-31-23)11-25(28)29/h3-8,12-13,17,22H,9-11,14H2,1-2H3,(H,28,29)
InChIKeyMXTBCDXYQCFBLA-UHFFFAOYSA-N
XLogP6.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

2-[6-[[4-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
CID 123202231
2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
CID 123213626
3-[4-[1-[[3-(2-ethoxy-2-oxoethyl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]oxy]-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]propane-1-sulfinic acid
CID 123408230
6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate
CID 144792235
2-[6-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059185
acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
CID 144792270
2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471804
methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67814005
methyl 2-[6-[[4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77360224
2-[6-[[(1R)-4-(1-methylimidazol-2-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059056
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid (CID 123198072) is 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid is Cc1cccc(C)c1-c1cccc2c1CCC2Oc1cc2c(cn1)C(CC(=O)O)CS2.
What is the InChIKey of 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid?
The InChIKey is MXTBCDXYQCFBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-15-5-3-6-16(2)26(15)20-8-4-7-19-18(20)9-10-22(19)30-24-12-23-21(13-27-24)17(14-31-23)11-25(28)29/h3-8,12-13,17,22H,9-11,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid?
2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 431.56 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 123198072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).