3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C24H32O5S — CID 20728430

IUPAC3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CC)CS(=O)(=O)c2ccc(OC)cc2C(c2cccc(OC)c2)C1O
InChIInChI=1S/C24H32O5S/c1-5-7-13-24(6-2)16-30(26,27)21-12-11-19(29-4)15-20(21)22(23(24)25)17-9-8-10-18(14-17)28-3/h8-12,14-15,22-23,25H,5-7,13,16H2,1-4H3
InChIKeyBGLHQHFVTIAFBN-UHFFFAOYSA-N
MW432.58 g/mol
LogP4.57
Rot. Bonds7

About 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 20728430) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID20728430
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Name3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CC)CS(=O)(=O)c2ccc(OC)cc2C(c2cccc(OC)c2)C1O
InChIInChI=1S/C24H32O5S/c1-5-7-13-24(6-2)16-30(26,27)21-12-11-19(29-4)15-20(21)22(23(24)25)17-9-8-10-18(14-17)28-3/h8-12,14-15,22-23,25H,5-7,13,16H2,1-4H3
InChIKeyBGLHQHFVTIAFBN-UHFFFAOYSA-N
XLogP4.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol with MolForge

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Related Compounds

(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54027708
(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54063255
(3R,5R)-3-butyl-3-ethyl-7,8-dimethoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 118048858
(5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59883888
(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrosophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 89130450
(3R,4S,5S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59953691
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
CID 54358531
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;ethane
CID 142004832
3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 22325238
(4R,5R)-3,3-dibutyl-5-(3-hydroxyphenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59078621
2-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethyl-[6-[dimethyl-[2-(3-methylphenoxy)ethyl]azaniumyl]hexyl]-dimethylazanium
CID 59109032
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[ethyl(pentyl)amino]ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 170202378

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 20728430) is 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CC)CS(=O)(=O)c2ccc(OC)cc2C(c2cccc(OC)c2)C1O.
What is the InChIKey of 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is BGLHQHFVTIAFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5S/c1-5-7-13-24(6-2)16-30(26,27)21-12-11-19(29-4)15-20(21)22(23(24)25)17-9-8-10-18(14-17)28-3/h8-12,14-15,22-23,25H,5-7,13,16H2,1-4H3.
What are the key properties of 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 432.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 20728430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).