2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid

C29H33NO4S2 — CID 144732341

IUPAC2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESCSCCCCOc1cc(C)c(-c2cccc(OCc3ccc4c(c3)SCC4CC(=O)O)n2)c(C)c1
InChIInChI=1S/C29H33NO4S2/c1-19-13-23(33-11-4-5-12-35-3)14-20(2)29(19)25-7-6-8-27(30-25)34-17-21-9-10-24-22(16-28(31)32)18-36-26(24)15-21/h6-10,13-15,22H,4-5,11-12,16-18H2,1-3H3,(H,31,32)
InChIKeyIKNNQOGUUNONCC-UHFFFAOYSA-N
MW523.72 g/mol
LogP7.13
Rot. Bonds12

About 2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid

2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (PubChem CID 144732341) has the molecular formula C29H33NO4S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
PubChem CID144732341
Molecular FormulaC29H33NO4S2
Molecular Weight523.72 g/mol
Exact Mass523.19
IUPAC Name2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESCSCCCCOc1cc(C)c(-c2cccc(OCc3ccc4c(c3)SCC4CC(=O)O)n2)c(C)c1
InChIInChI=1S/C29H33NO4S2/c1-19-13-23(33-11-4-5-12-35-3)14-20(2)29(19)25-7-6-8-27(30-25)34-17-21-9-10-24-22(16-28(31)32)18-36-26(24)15-21/h6-10,13-15,22H,4-5,11-12,16-18H2,1-3H3,(H,31,32)
InChIKeyIKNNQOGUUNONCC-UHFFFAOYSA-N
XLogP7.13
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[6-[[6-[2,6-dimethyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 86304559
3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid
CID 86304248
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
4-[6-[[4-(2-carboxyethyl)phenyl]methoxy]-2-pyridinyl]-3,5-dimethylbenzoic acid
CID 86303332
ethane;2-[3-(methoxymethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfanylpropoxy)benzene;methyl 2-(3-oxo-1,2-dihydroinden-1-yl)acetate
CID 144802388
3-[4-[[5-methyl-7-(3-methylsulfanylpropoxy)-9,10-dihydrophenanthren-3-yl]methoxy]phenyl]propanoic acid
CID 144692313
[3-[5-[[3-[[(3S)-3-(carboxymethyl)-2,3-dihydrothieno[3,2-c]pyridin-6-yl]oxymethyl]phenyl]methyl]-4,6-dimethylcyclohepta-1,4,6-trien-1-yl]oxypropyl-ethyl-oxo-λ6-sulfanylidene]oxidanium
CID 163582963
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
2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144692386
2-[6-[(2,6-dimethyl-3-pyridinyl)methoxy]-4-ethyl-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 130285837

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (CID 144732341) is 2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is CSCCCCOc1cc(C)c(-c2cccc(OCc3ccc4c(c3)SCC4CC(=O)O)n2)c(C)c1.
What is the InChIKey of 2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The InChIKey is IKNNQOGUUNONCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4S2/c1-19-13-23(33-11-4-5-12-35-3)14-20(2)29(19)25-7-6-8-27(30-25)34-17-21-9-10-24-22(16-28(31)32)18-36-26(24)15-21/h6-10,13-15,22H,4-5,11-12,16-18H2,1-3H3,(H,31,32).
What are the key properties of 2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid has a molecular weight of 523.72 g/mol, XLogP of 7.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 144732341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).