3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine

C25H38N2O2S — CID 91325967

IUPAC3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine
SMILESCCCCC1(C)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2ccccc2)C1C.CN
InChIInChI=1S/C24H33NO2S.CH5N/c1-6-7-15-24(3)17-28(26,27)22-14-13-20(25(4)5)16-21(22)23(18(24)2)19-11-9-8-10-12-19;1-2/h8-14,16,18,23H,6-7,15,17H2,1-5H3;2H2,1H3
InChIKeyVXWKFNUPNTWXLK-UHFFFAOYSA-N
MW430.66 g/mol
LogP5.08
Rot. Bonds5

About 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine

3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine (PubChem CID 91325967) has the molecular formula C25H38N2O2S and a molecular weight of 430.66 g/mol. Its IUPAC name is 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine.

Molecular Properties

Compound Name3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine
PubChem CID91325967
Molecular FormulaC25H38N2O2S
Molecular Weight430.66 g/mol
Exact Mass430.27
IUPAC Name3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine
SMILESCCCCC1(C)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2ccccc2)C1C.CN
InChIInChI=1S/C24H33NO2S.CH5N/c1-6-7-15-24(3)17-28(26,27)22-14-13-20(25(4)5)16-21(22)23(18(24)2)19-11-9-8-10-12-19;1-2/h8-14,16,18,23H,6-7,15,17H2,1-5H3;2H2,1H3
InChIKeyVXWKFNUPNTWXLK-UHFFFAOYSA-N
XLogP5.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-(3-aminophenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54432538
(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
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-naphthalen-1-yl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11705916
(5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59883888
(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
(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
(3R,4R,5R)-3-butyl-3-ethyl-N,4-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;N-[(3S,4R,5R)-3-butyl-3-ethyl-4-methyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-yl]hydroxylamine
CID 91330516
(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
(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

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine?
The IUPAC name of 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine (CID 91325967) is 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine.
What is the SMILES notation for 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine?
The canonical SMILES for 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine is CCCCC1(C)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2ccccc2)C1C.CN.
What is the InChIKey of 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine?
The InChIKey is VXWKFNUPNTWXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2S.CH5N/c1-6-7-15-24(3)17-28(26,27)22-14-13-20(25(4)5)16-21(22)23(18(24)2)19-11-9-8-10-12-19;1-2/h8-14,16,18,23H,6-7,15,17H2,1-5H3;2H2,1H3.
What are the key properties of 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine?
3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine has a molecular weight of 430.66 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N,N,3,4-tetramethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-7-amine;methanamine is sourced from PubChem (CID 91325967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).