(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C27H39NO4S — CID 54063255

IUPAC(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OC)c2)C1O
InChIInChI=1S/C27H39NO4S/c1-6-8-15-27(16-9-7-2)19-33(30,31)24-14-13-21(28(3)4)18-23(24)25(26(27)29)20-11-10-12-22(17-20)32-5/h10-14,17-18,25-26,29H,6-9,15-16,19H2,1-5H3/t25-,26?/m1/s1
InChIKeyMBFOYWOWNISNRT-DCWQJPKNSA-N
MW473.68 g/mol
LogP5.41
Rot. Bonds9

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

(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 54063255) has the molecular formula C27H39NO4S and a molecular weight of 473.68 g/mol. Its IUPAC name is (5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID54063255
Molecular FormulaC27H39NO4S
Molecular Weight473.68 g/mol
Exact Mass473.26
IUPAC Name(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OC)c2)C1O
InChIInChI=1S/C27H39NO4S/c1-6-8-15-27(16-9-7-2)19-33(30,31)24-14-13-21(28(3)4)18-23(24)25(26(27)29)20-11-10-12-22(17-20)32-5/h10-14,17-18,25-26,29H,6-9,15-16,19H2,1-5H3/t25-,26?/m1/s1
InChIKeyMBFOYWOWNISNRT-DCWQJPKNSA-N
XLogP5.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
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
3-butyl-3-ethyl-7-methoxy-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20728430
[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
(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
(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
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11583698
1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea
CID 58053085
(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
3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid
CID 21333731
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-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 (5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 54063255) is (5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OC)c2)C1O.
What is the InChIKey of (5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is MBFOYWOWNISNRT-DCWQJPKNSA-N. The full InChI is InChI=1S/C27H39NO4S/c1-6-8-15-27(16-9-7-2)19-33(30,31)24-14-13-21(28(3)4)18-23(24)25(26(27)29)20-11-10-12-22(17-20)32-5/h10-14,17-18,25-26,29H,6-9,15-16,19H2,1-5H3/t25-,26?/m1/s1.
What are the key properties of (5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 473.68 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 54063255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).