[4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate

C26H22O5S — CID 22753274

IUPAC[4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate
SMILESCCOc1ccc2c(C(=O)c3ccc(OC)cc3)c(-c3ccc(OC(C)=O)cc3)sc2c1
InChIInChI=1S/C26H22O5S/c1-4-30-21-13-14-22-23(15-21)32-26(18-7-11-20(12-8-18)31-16(2)27)24(22)25(28)17-5-9-19(29-3)10-6-17/h5-15H,4H2,1-3H3
InChIKeyQOTMIKKKQKSVCB-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.13
Rot. Bonds7

About [4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate

[4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate (PubChem CID 22753274) has the molecular formula C26H22O5S and a molecular weight of 446.52 g/mol. Its IUPAC name is [4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate
PubChem CID22753274
Molecular FormulaC26H22O5S
Molecular Weight446.52 g/mol
Exact Mass446.12
IUPAC Name[4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate
SMILESCCOc1ccc2c(C(=O)c3ccc(OC)cc3)c(-c3ccc(OC(C)=O)cc3)sc2c1
InChIInChI=1S/C26H22O5S/c1-4-30-21-13-14-22-23(15-21)32-26(18-7-11-20(12-8-18)31-16(2)27)24(22)25(28)17-5-9-19(29-3)10-6-17/h5-15H,4H2,1-3H3
InChIKeyQOTMIKKKQKSVCB-UHFFFAOYSA-N
XLogP6.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxy-3,5-dimethoxyphenyl)-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 18318589
(4-ethoxyphenyl)-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 70532518
2-[4-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]-N,N-dimethylacetamide
CID 15338685
[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15411886
[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanone
CID 15550458
[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15462162
methyl 6-methoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 54390123
[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-methoxyphenyl)methanone
CID 18318529
[2-(4-bromophenyl)-1-benzothiophen-3-yl]-(4-methoxyphenyl)methanone
CID 22753336
(4-bromophenyl)-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 100980640
2-[2-[2-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[4-[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[4-[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophene-3-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 159376514
6-bromo-1-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]hexan-1-one
CID 15365525

Frequently Asked Questions

What is the IUPAC name of [4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate?
The IUPAC name of [4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate (CID 22753274) is [4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate?
The canonical SMILES for [4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate is CCOc1ccc2c(C(=O)c3ccc(OC)cc3)c(-c3ccc(OC(C)=O)cc3)sc2c1.
What is the InChIKey of [4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate?
The InChIKey is QOTMIKKKQKSVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5S/c1-4-30-21-13-14-22-23(15-21)32-26(18-7-11-20(12-8-18)31-16(2)27)24(22)25(28)17-5-9-19(29-3)10-6-17/h5-15H,4H2,1-3H3.
What are the key properties of [4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate?
[4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate has a molecular weight of 446.52 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethoxy-3-(4-methoxybenzoyl)-1-benzothiophen-2-yl]phenyl] acetate is sourced from PubChem (CID 22753274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).