2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene

C29H34O2S — CID 169317151

IUPAC2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene
SMILESCOCOC(c1cccc(-c2cc3ccccc3s2)c1)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C29H34O2S/c1-27-13-20-14-28(2,16-27)18-29(15-20,17-27)26(31-19-30-3)23-9-6-8-21(11-23)25-12-22-7-4-5-10-24(22)32-25/h4-12,20,26H,13-19H2,1-3H3
InChIKeyNJFQUQMXKAFRME-UHFFFAOYSA-N
MW446.66 g/mol
LogP8.23
Rot. Bonds6

About 2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene

2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene (PubChem CID 169317151) has the molecular formula C29H34O2S and a molecular weight of 446.66 g/mol. Its IUPAC name is 2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene
PubChem CID169317151
Molecular FormulaC29H34O2S
Molecular Weight446.66 g/mol
Exact Mass446.23
IUPAC Name2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene
SMILESCOCOC(c1cccc(-c2cc3ccccc3s2)c1)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C29H34O2S/c1-27-13-20-14-28(2,16-27)18-29(15-20,17-27)26(31-19-30-3)23-9-6-8-21(11-23)25-12-22-7-4-5-10-24(22)32-25/h4-12,20,26H,13-19H2,1-3H3
InChIKeyNJFQUQMXKAFRME-UHFFFAOYSA-N
XLogP8.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-ethyl-2-methoxy-3,4,5-trimethyloxane
CID 59281662
2-[3-(1-Benzothiophen-2-ylmethyl)-4-fluorophenyl]-3,6-dimethyloxane
CID 118457953
2-[3-(3,5-Dimethyl-1-adamantyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1-benzothiophene
CID 154622722
2-[(1R)-3-phenyl-1-phenylmethoxypropyl]-1-benzothiophene
CID 134959418
4-(Dimethoxymethyl)dibenzothiophene
CID 54058862
2-[[3-[(2S,3R,4S,5S,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thian-2-yl]phenyl]methyl]-1-benzothiophene
CID 58239052
(3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242607
(2S,3S,4R,5R,6R)-2-[3-[(5-tert-butyl-1-benzothiophen-2-yl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58843473
(2S,3S,4S,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 66606042
2-[1-Ethoxy-2-(3-phenylphenyl)ethyl]-3-methyl-1-benzothiophene
CID 68404523
(2S,3R,4S,6R)-2-[5-[2-(1-benzothiophen-2-yl)propan-2-yl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxane
CID 90394934
4-[3-[[(2E,5Z,7E)-3-[(1Z)-buta-1,3-dienyl]-4-ethenyl-8-methyl-9-(2-methylsulfanylphenyl)deca-2,5,7-trienoxy]-(2-methylphenyl)-phenylmethyl]phenyl]dibenzothiophene
CID 126713312

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene?
The IUPAC name of 2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene (CID 169317151) is 2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene.
What is the SMILES notation for 2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene?
The canonical SMILES for 2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene is COCOC(c1cccc(-c2cc3ccccc3s2)c1)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene?
The InChIKey is NJFQUQMXKAFRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O2S/c1-27-13-20-14-28(2,16-27)18-29(15-20,17-27)26(31-19-30-3)23-9-6-8-21(11-23)25-12-22-7-4-5-10-24(22)32-25/h4-12,20,26H,13-19H2,1-3H3.
What are the key properties of 2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene?
2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene has a molecular weight of 446.66 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dimethyl-1-adamantyl)-(methoxymethoxy)methyl]phenyl]-1-benzothiophene is sourced from PubChem (CID 169317151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).