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

C23H29FO3S — CID 20728346

IUPAC(3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(C)cc2[C@H](c2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C23H29FO3S/c1-4-6-13-23(5-2)15-28(26,27)20-12-7-16(3)14-19(20)21(22(23)25)17-8-10-18(24)11-9-17/h7-12,14,21-22,25H,4-6,13,15H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyQGOXWYNDZSFSGE-RJGXRXQPSA-N
MW404.55 g/mol
LogP5.00
Rot. Bonds5

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

(3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 20728346) has the molecular formula C23H29FO3S and a molecular weight of 404.55 g/mol. Its IUPAC name is (3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID20728346
Molecular FormulaC23H29FO3S
Molecular Weight404.55 g/mol
Exact Mass404.18
IUPAC Name(3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(C)cc2[C@H](c2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C23H29FO3S/c1-4-6-13-23(5-2)15-28(26,27)20-12-7-16(3)14-19(20)21(22(23)25)17-8-10-18(24)11-9-17/h7-12,14,21-22,25H,4-6,13,15H2,1-3H3/t21-,22-,23+/m0/s1
InChIKeyQGOXWYNDZSFSGE-RJGXRXQPSA-N
XLogP5.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 20728346) is (3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(C)cc2[C@H](c2ccc(F)cc2)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is QGOXWYNDZSFSGE-RJGXRXQPSA-N. The full InChI is InChI=1S/C23H29FO3S/c1-4-6-13-23(5-2)15-28(26,27)20-12-7-16(3)14-19(20)21(22(23)25)17-8-10-18(24)11-9-17/h7-12,14,21-22,25H,4-6,13,15H2,1-3H3/t21-,22-,23+/m0/s1.
What are the key properties of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 404.55 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 20728346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).