[1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine

C38H49NO2S — CID 144536452

IUPAC[1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine
SMILESCC.CC(C)C(C)c1c(-c2ccccn2)sc2ccccc12.COC(CC(OC)c1ccccc1)C1=CCC(C)C=C1
InChIInChI=1S/C18H19NS.C18H24O2.C2H6/c1-12(2)13(3)17-14-8-4-5-10-16(14)20-18(17)15-9-6-7-11-19-15;1-14-9-11-16(12-10-14)18(20-3)13-17(19-2)15-7-5-4-6-8-15;1-2/h4-13H,1-3H3;4-9,11-12,14,17-18H,10,13H2,1-3H3;1-2H3
InChIKeyWHUNHGDAICNQEB-UHFFFAOYSA-N
MW583.88 g/mol
LogP11.05
Rot. Bonds9

About [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine

[1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine (PubChem CID 144536452) has the molecular formula C38H49NO2S and a molecular weight of 583.88 g/mol. Its IUPAC name is [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine.

Molecular Properties

Compound Name[1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine
PubChem CID144536452
Molecular FormulaC38H49NO2S
Molecular Weight583.88 g/mol
Exact Mass583.35
IUPAC Name[1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine
SMILESCC.CC(C)C(C)c1c(-c2ccccn2)sc2ccccc12.COC(CC(OC)c1ccccc1)C1=CCC(C)C=C1
InChIInChI=1S/C18H19NS.C18H24O2.C2H6/c1-12(2)13(3)17-14-8-4-5-10-16(14)20-18(17)15-9-6-7-11-19-15;1-14-9-11-16(12-10-14)18(20-3)13-17(19-2)15-7-5-4-6-8-15;1-2/h4-13H,1-3H3;4-9,11-12,14,17-18H,10,13H2,1-3H3;1-2H3
InChIKeyWHUNHGDAICNQEB-UHFFFAOYSA-N
XLogP11.05
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.88
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine with MolForge

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Related Compounds

(-)-(R)-2-(3-(1-(2-methoxypyridin-3-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 11695811
2-[2-[5-Methoxy-2-(4-methoxyphenyl)benzothiophen-3-yl]ethynyl]pyridine
CID 44142497
4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]pyridine
CID 44202249
2-(3-Methoxy-1-benzothiophen-2-yl)pyridine
CID 44429807
[2-(1-Benzothiophen-2-yl)-3-pyridinyl]methanol
CID 46228243
[4-(1-Benzothien-2-yl)-2-pyridinyl]methanol
CID 39814985
1-[2-[2-(Dimethylamino)ethyl]-1-benzothiophen-3-yl]-2-(5-fluoro-2-pyridinyl)ethanol
CID 69654092
2-[2-[2-(Dimethylamino)ethyl]-1-benzothiophen-3-yl]-2-(5-fluoro-2-pyridinyl)ethanol
CID 69654097
1-[2-[2-(Dimethylamino)ethyl]-1-benzothiophen-3-yl]-2-(3-fluoro-2-pyridinyl)ethanol
CID 69654162
2-[2-[2-(Dimethylamino)ethyl]-1-benzothiophen-3-yl]-2-(3-fluoro-2-pyridinyl)ethanol
CID 69654163
(1R)-2,2,2-trifluoro-1-[2-[2-[(5-methoxy-3,4-dihydropyridin-6-yl)methyl]-1-benzothiophen-7-yl]-4-pyridinyl]ethanol
CID 145669693
5-Methyl-2-(7,7'-spirobi[4,5-dihydrothieno[2,3-c]pyran]-2'-yl)pyridine
CID 134843515

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine?
The IUPAC name of [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine (CID 144536452) is [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine.
What is the SMILES notation for [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine?
The canonical SMILES for [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine is CC.CC(C)C(C)c1c(-c2ccccn2)sc2ccccc12.COC(CC(OC)c1ccccc1)C1=CCC(C)C=C1.
What is the InChIKey of [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine?
The InChIKey is WHUNHGDAICNQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS.C18H24O2.C2H6/c1-12(2)13(3)17-14-8-4-5-10-16(14)20-18(17)15-9-6-7-11-19-15;1-14-9-11-16(12-10-14)18(20-3)13-17(19-2)15-7-5-4-6-8-15;1-2/h4-13H,1-3H3;4-9,11-12,14,17-18H,10,13H2,1-3H3;1-2H3.
What are the key properties of [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine?
[1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine has a molecular weight of 583.88 g/mol, XLogP of 11.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethoxy-3-(4-methylcyclohexa-1,5-dien-1-yl)propyl]benzene;ethane;2-[3-(3-methylbutan-2-yl)-1-benzothiophen-2-yl]pyridine is sourced from PubChem (CID 144536452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).