(3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane

C26H40N2OS — CID 143885350

IUPAC(3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane
SMILESCC.CCCC[C@]1(CC)CSc2ccc(N(C)C)cc2C(c2cccc(N)c2)C1O
InChIInChI=1S/C24H34N2OS.C2H6/c1-5-7-13-24(6-2)16-28-21-12-11-19(26(3)4)15-20(21)22(23(24)27)17-9-8-10-18(25)14-17;1-2/h8-12,14-15,22-23,27H,5-7,13,16,25H2,1-4H3;1-2H3/t22?,23?,24-;/m1./s1
InChIKeyCAZPXARLMYFPRJ-DYVOGRNMSA-N
MW428.69 g/mol
LogP6.55
Rot. Bonds6

About (3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane

(3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane (PubChem CID 143885350) has the molecular formula C26H40N2OS and a molecular weight of 428.69 g/mol. Its IUPAC name is (3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane.

Molecular Properties

Compound Name(3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane
PubChem CID143885350
Molecular FormulaC26H40N2OS
Molecular Weight428.69 g/mol
Exact Mass428.29
IUPAC Name(3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane
SMILESCC.CCCC[C@]1(CC)CSc2ccc(N(C)C)cc2C(c2cccc(N)c2)C1O
InChIInChI=1S/C24H34N2OS.C2H6/c1-5-7-13-24(6-2)16-28-21-12-11-19(26(3)4)15-20(21)22(23(24)27)17-9-8-10-18(25)14-17;1-2/h8-12,14-15,22-23,27H,5-7,13,16,25H2,1-4H3;1-2H3/t22?,23?,24-;/m1./s1
InChIKeyCAZPXARLMYFPRJ-DYVOGRNMSA-N
XLogP6.55
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(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-(3-nitrophenyl)-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 142006850
(5R)-5-(3-aminophenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54432538
(4S,5S)-3,3-dibutyl-7-(dimethylamino)-5-[3-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]phenyl]-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 142004835
(3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59036643
(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 20728323
(3S,4S,5S)-3-butyl-7-[2-[2-[2-[[(3R,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-phenyl-4,5-dihydro-2H-1-benzothiepin-7-yl]oxy]ethoxy]ethoxy]ethoxy]-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 142241523
3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 70301351
1-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-4,5-dihydro-2H-1-benzothiepin-5-yl]phenyl]-3-[(2R)-3-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]urea
CID 143885343
(1S,4R,5R)-3,3-dibutyl-7-(dimethylamino)-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-4-ol
CID 138708743
[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

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane?
The IUPAC name of (3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane (CID 143885350) is (3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane.
What is the SMILES notation for (3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane?
The canonical SMILES for (3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane is CC.CCCC[C@]1(CC)CSc2ccc(N(C)C)cc2C(c2cccc(N)c2)C1O.
What is the InChIKey of (3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane?
The InChIKey is CAZPXARLMYFPRJ-DYVOGRNMSA-N. The full InChI is InChI=1S/C24H34N2OS.C2H6/c1-5-7-13-24(6-2)16-28-21-12-11-19(26(3)4)15-20(21)22(23(24)27)17-9-8-10-18(25)14-17;1-2/h8-12,14-15,22-23,27H,5-7,13,16,25H2,1-4H3;1-2H3/t22?,23?,24-;/m1./s1.
What are the key properties of (3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane?
(3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane has a molecular weight of 428.69 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane is sourced from PubChem (CID 143885350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).