(6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone

C25H22O4S — CID 22753385

IUPAC(6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)C2=C(c3ccccc3)S(=O)c3cc(OCC)ccc32)cc1
InChIInChI=1S/C25H22O4S/c1-3-28-19-12-10-17(11-13-19)24(26)23-21-15-14-20(29-4-2)16-22(21)30(27)25(23)18-8-6-5-7-9-18/h5-16H,3-4H2,1-2H3
InChIKeyBDMKAXABPHPDJX-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.36
Rot. Bonds7

About (6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone

(6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone (PubChem CID 22753385) has the molecular formula C25H22O4S and a molecular weight of 418.51 g/mol. Its IUPAC name is (6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name(6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone
PubChem CID22753385
Molecular FormulaC25H22O4S
Molecular Weight418.51 g/mol
Exact Mass418.12
IUPAC Name(6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)C2=C(c3ccccc3)S(=O)c3cc(OCC)ccc32)cc1
InChIInChI=1S/C25H22O4S/c1-3-28-19-12-10-17(11-13-19)24(26)23-21-15-14-20(29-4-2)16-22(21)30(27)25(23)18-8-6-5-7-9-18/h5-16H,3-4H2,1-2H3
InChIKeyBDMKAXABPHPDJX-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl)-(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)methanone
CID 22753397
(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-oxo-1-benzothiophen-3-yl]methanone
CID 22753416
(6-hydroxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-phenylmethanone
CID 22753228
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913
2-benzoyl-4-(3-ethoxyphenyl)-3-hydroxybenzoic acid
CID 174999408
(4-ethoxyphenyl)-(3-methylsulfonylphenyl)methanone
CID 43338379
(2-phenylphenyl) 4-ethoxybenzoate
CID 23011325
4-ethoxy-1-iodo-2-phenylbenzene
CID 156900261
2,4-diethoxy-1-phenylbenzene
CID 132889855
(3-bromophenyl)-(4-ethoxyphenyl)methanone
CID 24723180
carbanide;(4-ethoxy-2-hydroxyphenyl)-phenylmethanone;yttrium
CID 158307427
benzamide;1,4-diethoxybenzene
CID 162120306

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone?
The IUPAC name of (6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone (CID 22753385) is (6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone.
What is the SMILES notation for (6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone?
The canonical SMILES for (6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)C2=C(c3ccccc3)S(=O)c3cc(OCC)ccc32)cc1.
What is the InChIKey of (6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone?
The InChIKey is BDMKAXABPHPDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S/c1-3-28-19-12-10-17(11-13-19)24(26)23-21-15-14-20(29-4-2)16-22(21)30(27)25(23)18-8-6-5-7-9-18/h5-16H,3-4H2,1-2H3.
What are the key properties of (6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone?
(6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone has a molecular weight of 418.51 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-1-oxo-2-phenyl-1-benzothiophen-3-yl)-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 22753385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).