(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C22H26F2O3S — CID 11589594

IUPAC(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C22H26F2O3S/c1-3-5-12-22(4-2)14-28(26,27)19-11-10-17(24)13-18(19)20(21(22)25)15-6-8-16(23)9-7-15/h6-11,13,20-21,25H,3-5,12,14H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyQVKOWDUHBZJBOC-YPAWHYETSA-N
MW408.51 g/mol
LogP4.83
Rot. Bonds5

About (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11589594) has the molecular formula C22H26F2O3S and a molecular weight of 408.51 g/mol. Its IUPAC name is (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11589594
Molecular FormulaC22H26F2O3S
Molecular Weight408.51 g/mol
Exact Mass408.16
IUPAC Name(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C22H26F2O3S/c1-3-5-12-22(4-2)14-28(26,27)19-11-10-17(24)13-18(19)20(21(22)25)15-6-8-16(23)9-7-15/h6-11,13,20-21,25H,3-5,12,14H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyQVKOWDUHBZJBOC-YPAWHYETSA-N
XLogP4.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11589594) is (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(F)cc2[C@@H](c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is QVKOWDUHBZJBOC-YPAWHYETSA-N. The full InChI is InChI=1S/C22H26F2O3S/c1-3-5-12-22(4-2)14-28(26,27)19-11-10-17(24)13-18(19)20(21(22)25)15-6-8-16(23)9-7-15/h6-11,13,20-21,25H,3-5,12,14H2,1-2H3/t20-,21-,22-/m1/s1.
What are the key properties of (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 408.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-butyl-3-ethyl-7-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11589594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).