(4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C26H35FO3S — CID 59893806

IUPAC(4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc(CC)c2)[C@H]1O
InChIInChI=1S/C26H35FO3S/c1-4-7-14-26(15-8-5-2)18-31(29,30)23-13-12-21(27)17-22(23)24(25(26)28)20-11-9-10-19(6-3)16-20/h9-13,16-17,24-25,28H,4-8,14-15,18H2,1-3H3/t24-,25-/m1/s1
InChIKeyCGQSQALCPWFEPF-JWQCQUIFSA-N
MW446.63 g/mol
LogP6.03
Rot. Bonds8

About (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59893806) has the molecular formula C26H35FO3S and a molecular weight of 446.63 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID59893806
Molecular FormulaC26H35FO3S
Molecular Weight446.63 g/mol
Exact Mass446.23
IUPAC Name(4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc(CC)c2)[C@H]1O
InChIInChI=1S/C26H35FO3S/c1-4-7-14-26(15-8-5-2)18-31(29,30)23-13-12-21(27)17-22(23)24(25(26)28)20-11-9-10-19(6-3)16-20/h9-13,16-17,24-25,28H,4-8,14-15,18H2,1-3H3/t24-,25-/m1/s1
InChIKeyCGQSQALCPWFEPF-JWQCQUIFSA-N
XLogP6.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(3-nitrosophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 89130450
(4R,5R)-3,3-dibutyl-5-(3-hydroxyphenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59078621
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
[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
(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11712315
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
[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
(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
(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
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
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
CID 54358531

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 59893806) is (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2cccc(CC)c2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is CGQSQALCPWFEPF-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H35FO3S/c1-4-7-14-26(15-8-5-2)18-31(29,30)23-13-12-21(27)17-22(23)24(25(26)28)20-11-9-10-19(6-3)16-20/h9-13,16-17,24-25,28H,4-8,14-15,18H2,1-3H3/t24-,25-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 446.63 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dibutyl-5-(3-ethylphenyl)-7-fluoro-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59893806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).