1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione

C30H29NO5S — CID 19362928

IUPAC1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione
SMILESCCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(C(=O)C(C)=O)ccc23)cc1
InChIInChI=1S/C30H29NO5S/c1-4-31(5-2)16-17-36-24-13-8-20(9-14-24)29(35)27-25-15-10-22(28(34)19(3)32)18-26(25)37-30(27)21-6-11-23(33)12-7-21/h6-15,18,33H,4-5,16-17H2,1-3H3
InChIKeyUBOUINLFESOCQX-UHFFFAOYSA-N
MW515.63 g/mol
LogP6.00
Rot. Bonds11

About 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione

1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione (PubChem CID 19362928) has the molecular formula C30H29NO5S and a molecular weight of 515.63 g/mol. Its IUPAC name is 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione.

Molecular Properties

Compound Name1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione
PubChem CID19362928
Molecular FormulaC30H29NO5S
Molecular Weight515.63 g/mol
Exact Mass515.18
IUPAC Name1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione
SMILESCCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(C(=O)C(C)=O)ccc23)cc1
InChIInChI=1S/C30H29NO5S/c1-4-31(5-2)16-17-36-24-13-8-20(9-14-24)29(35)27-25-15-10-22(28(34)19(3)32)18-26(25)37-30(27)21-6-11-23(33)12-7-21/h6-15,18,33H,4-5,16-17H2,1-3H3
InChIKeyUBOUINLFESOCQX-UHFFFAOYSA-N
XLogP6.00
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione with MolForge

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Related Compounds

[4-[2-(diethylamino)ethoxy]phenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15411886
1-[2-(4-hydroxyphenyl)-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-1-benzothiophen-6-yl]propane-1,2-dione
CID 56983963
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 22753319
[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
[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
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol;hydrochloride
CID 22458863
1-[2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl]pyrrolidine-2,5-dione
CID 15338687
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-[2-(octadecylamino)ethoxy]phenyl]methanone
CID 127049518
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione?
The IUPAC name of 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione (CID 19362928) is 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione.
What is the SMILES notation for 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione?
The canonical SMILES for 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione is CCN(CC)CCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(C(=O)C(C)=O)ccc23)cc1.
What is the InChIKey of 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione?
The InChIKey is UBOUINLFESOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5S/c1-4-31(5-2)16-17-36-24-13-8-20(9-14-24)29(35)27-25-15-10-22(28(34)19(3)32)18-26(25)37-30(27)21-6-11-23(33)12-7-21/h6-15,18,33H,4-5,16-17H2,1-3H3.
What are the key properties of 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione?
1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione has a molecular weight of 515.63 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(diethylamino)ethoxy]benzoyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-yl]propane-1,2-dione is sourced from PubChem (CID 19362928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).