2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol

C29H40O4S2 — CID 11756300

IUPAC2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol
SMILESCCCCCS(=O)(=O)CCCCCCCCCCc1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C29H40O4S2/c1-2-3-11-20-35(32,33)21-12-9-7-5-4-6-8-10-13-27-26-19-18-25(31)22-28(26)34-29(27)23-14-16-24(30)17-15-23/h14-19,22,30-31H,2-13,20-21H2,1H3
InChIKeySKEFTPMSBKDXFR-UHFFFAOYSA-N
MW516.77 g/mol
LogP8.25
Rot. Bonds16

About 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol

2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol (PubChem CID 11756300) has the molecular formula C29H40O4S2 and a molecular weight of 516.77 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol
PubChem CID11756300
Molecular FormulaC29H40O4S2
Molecular Weight516.77 g/mol
Exact Mass516.24
IUPAC Name2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol
SMILESCCCCCS(=O)(=O)CCCCCCCCCCc1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C29H40O4S2/c1-2-3-11-20-35(32,33)21-12-9-7-5-4-6-8-10-13-27-26-19-18-25(31)22-28(26)34-29(27)23-14-16-24(30)17-15-23/h14-19,22,30-31H,2-13,20-21H2,1H3
InChIKeySKEFTPMSBKDXFR-UHFFFAOYSA-N
XLogP8.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-octoxyphenyl)methanone
CID 171614525
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-nonoxyphenyl)methanone
CID 149090198
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone
CID 127049518
4-dodecyl-5-(4-hydroxyphenyl)dithiole-3-thione
CID 139657923
9-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-9-oxononanoic acid
CID 19830789
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[methyl(pentyl)amino]ethoxy]phenyl]methanone
CID 144647332
(4-ethoxyphenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 70532518
[4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 175934210
3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride
CID 22458863
5,6-dioctylnaphthalen-2-ol
CID 67259001
5,6-dihexylnaphthalen-2-ol
CID 67259351
6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid
CID 58298033

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol (CID 11756300) is 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol is CCCCCS(=O)(=O)CCCCCCCCCCc1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol?
The InChIKey is SKEFTPMSBKDXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4S2/c1-2-3-11-20-35(32,33)21-12-9-7-5-4-6-8-10-13-27-26-19-18-25(31)22-28(26)34-29(27)23-14-16-24(30)17-15-23/h14-19,22,30-31H,2-13,20-21H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol?
2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol has a molecular weight of 516.77 g/mol, XLogP of 8.25, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-(10-pentylsulfonyldecyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 11756300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).