[6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

C29H30O3S — CID 162020954

IUPAC[6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCCCCCc1ccc(Oc2c(C(=O)c3c(C)cc(C)cc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C29H30O3S/c1-5-6-7-8-21-9-12-23(13-10-21)32-28-24-14-11-22(30)17-25(24)33-29(28)27(31)26-19(3)15-18(2)16-20(26)4/h9-17,30H,5-8H2,1-4H3
InChIKeyGVSOBTBBJGEJGH-UHFFFAOYSA-N
MW458.62 g/mol
LogP8.29
Rot. Bonds8

About [6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone

[6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 162020954) has the molecular formula C29H30O3S and a molecular weight of 458.62 g/mol. Its IUPAC name is [6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
PubChem CID162020954
Molecular FormulaC29H30O3S
Molecular Weight458.62 g/mol
Exact Mass458.19
IUPAC Name[6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
SMILESCCCCCc1ccc(Oc2c(C(=O)c3c(C)cc(C)cc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C29H30O3S/c1-5-6-7-8-21-9-12-23(13-10-21)32-28-24-14-11-22(30)17-25(24)33-29(28)27(31)26-19(3)15-18(2)16-20(26)4/h9-17,30H,5-8H2,1-4H3
InChIKeyGVSOBTBBJGEJGH-UHFFFAOYSA-N
XLogP8.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.62
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(2-aminoethyl)phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528986
(4-fluoro-2,6-dimethylphenyl)-[6-hydroxy-3-(4-hydroxyphenoxy)-1-benzothiophen-2-yl]methanone
CID 153334498
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
[3-[4-[2-(azepan-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
CID 137488572
[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone
CID 159528989
[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221104
tert-butyl N-ethyl-N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-isocyano-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate
CID 158014965
[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[[(3S)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone
CID 163770644
4-(4-dodecylphenoxy)phenol
CID 134258509
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
CID 153334484
CID 153334484
sodium;4-(2-aminoethyl)phenol;tert-butyl N-[2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethyl]carbamate;tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate;(3-chloro-6-methoxy-1-benzothiophen-2-yl)-(4-fluoro-2,6-dimethylphenyl)methanone;hydride;iodoethane
CID 157249550

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone (CID 162020954) is [6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is CCCCCc1ccc(Oc2c(C(=O)c3c(C)cc(C)cc3C)sc3cc(O)ccc23)cc1.
What is the InChIKey of [6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is GVSOBTBBJGEJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O3S/c1-5-6-7-8-21-9-12-23(13-10-21)32-28-24-14-11-22(30)17-25(24)33-29(28)27(31)26-19(3)15-18(2)16-20(26)4/h9-17,30H,5-8H2,1-4H3.
What are the key properties of [6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone?
[6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 458.62 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-3-(4-pentylphenoxy)-1-benzothiophen-2-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 162020954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).