(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C27H39NO4S — CID 11583698

IUPAC(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(CO)cc2)[C@H]1O
InChIInChI=1S/C27H39NO4S/c1-5-7-15-27(16-8-6-2)19-33(31,32)24-14-13-22(28(3)4)17-23(24)25(26(27)30)21-11-9-20(18-29)10-12-21/h9-14,17,25-26,29-30H,5-8,15-16,18-19H2,1-4H3/t25-,26-/m1/s1
InChIKeyZGOPXRRIEDEGAJ-CLJLJLNGSA-N
MW473.68 g/mol
LogP4.89
Rot. Bonds9

About (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11583698) has the molecular formula C27H39NO4S and a molecular weight of 473.68 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11583698
Molecular FormulaC27H39NO4S
Molecular Weight473.68 g/mol
Exact Mass473.26
IUPAC Name(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(CO)cc2)[C@H]1O
InChIInChI=1S/C27H39NO4S/c1-5-7-15-27(16-8-6-2)19-33(31,32)24-14-13-22(28(3)4)17-23(24)25(26(27)30)21-11-9-20(18-29)10-12-21/h9-14,17,25-26,29-30H,5-8,15-16,18-19H2,1-4H3/t25-,26-/m1/s1
InChIKeyZGOPXRRIEDEGAJ-CLJLJLNGSA-N
XLogP4.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59883888
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;ethane
CID 142004832
(4R,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59097142
(4S,5S)-5-[4-[2-[4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)phenyl]ethyl]phenyl]-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59106694
(5R)-5-(3-aminophenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54432538
2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium
CID 142241498
[4-(chloromethyl)phenyl]methanol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;thionyl dichloride
CID 161007468
(3R,4S,5S)-3-butyl-7-(dimethylamino)-3-ethyl-5-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59890356
[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium iodide
CID 67454625
(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54063255
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11705916
3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20586223

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11583698) is (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(CO)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is ZGOPXRRIEDEGAJ-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H39NO4S/c1-5-7-15-27(16-8-6-2)19-33(31,32)24-14-13-22(28(3)4)17-23(24)25(26(27)30)21-11-9-20(18-29)10-12-21/h9-14,17,25-26,29-30H,5-8,15-16,18-19H2,1-4H3/t25-,26-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 473.68 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11583698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).