(4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C24H35N2O3S+ — CID 59890358

IUPAC(4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2cc[n+](C)cc2)[C@H]1O
InChIInChI=1S/C24H35N2O3S/c1-4-6-12-24(13-7-5-2)17-30(28,29)21-9-8-19(25)16-20(21)22(23(24)27)18-10-14-26(3)15-11-18/h8-11,14-16,22-23,27H,4-7,12-13,17,25H2,1-3H3/q+1/t22-,23-/m1/s1
InChIKeyCCPUFWPVCHYNRA-DHIUTWEWSA-N
MW431.62 g/mol
LogP3.74
Rot. Bonds7

About (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59890358) has the molecular formula C24H35N2O3S+ and a molecular weight of 431.62 g/mol. Its IUPAC name is (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID59890358
Molecular FormulaC24H35N2O3S+
Molecular Weight431.62 g/mol
Exact Mass431.24
IUPAC Name(4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2cc[n+](C)cc2)[C@H]1O
InChIInChI=1S/C24H35N2O3S/c1-4-6-12-24(13-7-5-2)17-30(28,29)21-9-8-19(25)16-20(21)22(23(24)27)18-10-14-26(3)15-11-18/h8-11,14-16,22-23,27H,4-7,12-13,17,25H2,1-3H3/q+1/t22-,23-/m1/s1
InChIKeyCCPUFWPVCHYNRA-DHIUTWEWSA-N
XLogP3.74
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol with MolForge

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Related Compounds

(5R)-5-(3-aminophenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54432538
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
CID 54358531
(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
(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)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11712315
(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-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59893806
(4R,5R)-3,3-dibutyl-5-(3-hydroxyphenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59078621
(5S)-3,3-dibutyl-7-(dimethylamino)-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59883888
[4-[(4R,5R)-3-butyl-3-ethyl-7-fluoro-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium
CID 59890351
2-[2-[2-[4-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxy]ethylthallium
CID 142241498
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 59890358) is (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2cc[n+](C)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is CCPUFWPVCHYNRA-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H35N2O3S/c1-4-6-12-24(13-7-5-2)17-30(28,29)21-9-8-19(25)16-20(21)22(23(24)27)18-10-14-26(3)15-11-18/h8-11,14-16,22-23,27H,4-7,12-13,17,25H2,1-3H3/q+1/t22-,23-/m1/s1.
What are the key properties of (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 431.62 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-amino-3,3-dibutyl-5-(1-methylpyridin-1-ium-4-yl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59890358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).