(1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol

C26H37NO2S — CID 138708743

IUPAC(1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
SMILESCCCCC1(CCCC)C[S@](=O)c2ccc(N(C)C)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C26H37NO2S/c1-5-7-16-26(17-8-6-2)19-30(29)23-15-14-21(27(3)4)18-22(23)24(25(26)28)20-12-10-9-11-13-20/h9-15,18,24-25,28H,5-8,16-17,19H2,1-4H3/t24-,25-,30+/m1/s1
InChIKeyOOBYJLBCVRJSEC-KQZWIPHESA-N
MW427.65 g/mol
LogP5.73
Rot. Bonds8

About (1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol

(1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol (PubChem CID 138708743) has the molecular formula C26H37NO2S and a molecular weight of 427.65 g/mol. Its IUPAC name is (1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol.

Molecular Properties

Compound Name(1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
PubChem CID138708743
Molecular FormulaC26H37NO2S
Molecular Weight427.65 g/mol
Exact Mass427.25
IUPAC Name(1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
SMILESCCCCC1(CCCC)C[S@](=O)c2ccc(N(C)C)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C26H37NO2S/c1-5-7-16-26(17-8-6-2)19-30(29)23-15-14-21(27(3)4)18-22(23)24(25(26)28)20-12-10-9-11-13-20/h9-15,18,24-25,28H,5-8,16-17,19H2,1-4H3/t24-,25-,30+/m1/s1
InChIKeyOOBYJLBCVRJSEC-KQZWIPHESA-N
XLogP5.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-(3-aminophenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54432538
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 142006850
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11583698
(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54063255
(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
[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
(5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59883888
(3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane
CID 143885350
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;ethane
CID 142004832
3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20586223
(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 20728323
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11705916

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?
The IUPAC name of (1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol (CID 138708743) is (1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol.
What is the SMILES notation for (1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?
The canonical SMILES for (1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol is CCCCC1(CCCC)C[S@](=O)c2ccc(N(C)C)cc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?
The InChIKey is OOBYJLBCVRJSEC-KQZWIPHESA-N. The full InChI is InChI=1S/C26H37NO2S/c1-5-7-16-26(17-8-6-2)19-30(29)23-15-14-21(27(3)4)18-22(23)24(25(26)28)20-12-10-9-11-13-20/h9-15,18,24-25,28H,5-8,16-17,19H2,1-4H3/t24-,25-,30+/m1/s1.
What are the key properties of (1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol?
(1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol has a molecular weight of 427.65 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol is sourced from PubChem (CID 138708743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).