(3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C23H32N2O3S — CID 59036643

IUPAC(3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(N)c2)[C@H]1O
InChIInChI=1S/C23H32N2O3S/c1-5-12-23(6-2)15-29(27,28)20-11-10-18(25(3)4)14-19(20)21(22(23)26)16-8-7-9-17(24)13-16/h7-11,13-14,21-22,26H,5-6,12,15,24H2,1-4H3/t21-,22-,23-/m1/s1
InChIKeyYYUSGBQAXVLKQK-DNVJHFABSA-N
MW416.59 g/mol
LogP3.81
Rot. Bonds5

About (3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59036643) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is (3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID59036643
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name(3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(N)c2)[C@H]1O
InChIInChI=1S/C23H32N2O3S/c1-5-12-23(6-2)15-29(27,28)20-11-10-18(25(3)4)14-19(20)21(22(23)26)16-8-7-9-17(24)13-16/h7-11,13-14,21-22,26H,5-6,12,15,24H2,1-4H3/t21-,22-,23-/m1/s1
InChIKeyYYUSGBQAXVLKQK-DNVJHFABSA-N
XLogP3.81
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
(5R)-5-(3-aminophenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54432538
N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide
CID 144840214
(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54063255
[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
azane;(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol;methane
CID 160864380
(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)-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
3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20586223
N-[3-[3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 59912185
(3S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-4,5-dihydro-2H-1-benzothiepin-4-ol;ethane
CID 143885350
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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (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) is (3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(N)c2)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is YYUSGBQAXVLKQK-DNVJHFABSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-5-12-23(6-2)15-29(27,28)20-11-10-18(25(3)4)14-19(20)21(22(23)26)16-8-7-9-17(24)13-16/h7-11,13-14,21-22,26H,5-6,12,15,24H2,1-4H3/t21-,22-,23-/m1/s1.
What are the key properties of (3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 416.59 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(3-aminophenyl)-7-(dimethylamino)-3-ethyl-1,1-dioxo-3-propyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59036643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).