(3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine

C25H36N2O2S — CID 143885354

IUPAC(3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine
SMILESCCCC[C@@]1(CC)C[C@H](c2cccc(NC)c2)c2cc(N(C)C)ccc2S(=O)(=O)C1
InChIInChI=1S/C25H36N2O2S/c1-6-8-14-25(7-2)17-23(19-10-9-11-20(15-19)26-3)22-16-21(27(4)5)12-13-24(22)30(28,29)18-25/h9-13,15-16,23,26H,6-8,14,17-18H2,1-5H3/t23-,25+/m1/s1
InChIKeyPYMHNGVKHZPGMT-NOZRDPDXSA-N
MW428.64 g/mol
LogP5.69
Rot. Bonds7

About (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine

(3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine (PubChem CID 143885354) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine.

Molecular Properties

Compound Name(3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine
PubChem CID143885354
Molecular FormulaC25H36N2O2S
Molecular Weight428.64 g/mol
Exact Mass428.25
IUPAC Name(3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine
SMILESCCCC[C@@]1(CC)C[C@H](c2cccc(NC)c2)c2cc(N(C)C)ccc2S(=O)(=O)C1
InChIInChI=1S/C25H36N2O2S/c1-6-8-14-25(7-2)17-23(19-10-9-11-20(15-19)26-3)22-16-21(27(4)5)12-13-24(22)30(28,29)18-25/h9-13,15-16,23,26H,6-8,14,17-18H2,1-5H3/t23-,25+/m1/s1
InChIKeyPYMHNGVKHZPGMT-NOZRDPDXSA-N
XLogP5.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine with MolForge

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Related Compounds

(3S,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepine 1,1-dioxide
CID 18741368
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
3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-8-ol
CID 175400815
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
(2S,3S,5S)-2-(3-aminophenyl)-5-butyl-11-(dimethylamino)-7,7-dioxo-7λ6-thiatricyclo[6.4.0.03,5]dodeca-1(8),9,11-trien-3-ol
CID 134186898
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
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide
CID 11520353
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
(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
2-[[2-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]acetyl]amino]acetic acid
CID 11541489
[5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium
CID 67455391
3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine
CID 91325967

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine?
The IUPAC name of (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine (CID 143885354) is (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine.
What is the SMILES notation for (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine?
The canonical SMILES for (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine is CCCC[C@@]1(CC)C[C@H](c2cccc(NC)c2)c2cc(N(C)C)ccc2S(=O)(=O)C1.
What is the InChIKey of (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine?
The InChIKey is PYMHNGVKHZPGMT-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-6-8-14-25(7-2)17-23(19-10-9-11-20(15-19)26-3)22-16-21(27(4)5)12-13-24(22)30(28,29)18-25/h9-13,15-16,23,26H,6-8,14,17-18H2,1-5H3/t23-,25+/m1/s1.
What are the key properties of (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine?
(3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine has a molecular weight of 428.64 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-butyl-3-ethyl-N,N-dimethyl-5-[3-(methylamino)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-7-amine is sourced from PubChem (CID 143885354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).