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

C23H29FO3S2 — CID 11495810

IUPAC(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(SC)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C23H29FO3S2/c1-4-6-13-23(5-2)15-29(26,27)20-12-11-18(28-3)14-19(20)21(22(23)25)16-7-9-17(24)10-8-16/h7-12,14,21-22,25H,4-6,13,15H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyFIMYYRWZVJCULV-DNVJHFABSA-N
MW436.61 g/mol
LogP5.41
Rot. Bonds6

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

(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11495810) has the molecular formula C23H29FO3S2 and a molecular weight of 436.61 g/mol. Its IUPAC name is (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11495810
Molecular FormulaC23H29FO3S2
Molecular Weight436.61 g/mol
Exact Mass436.15
IUPAC Name(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(SC)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C23H29FO3S2/c1-4-6-13-23(5-2)15-29(26,27)20-12-11-18(28-3)14-19(20)21(22(23)25)16-7-9-17(24)10-8-16/h7-12,14,21-22,25H,4-6,13,15H2,1-3H3/t21-,22-,23-/m1/s1
InChIKeyFIMYYRWZVJCULV-DNVJHFABSA-N
XLogP5.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11495810) is (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(SC)cc2[C@@H](c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is FIMYYRWZVJCULV-DNVJHFABSA-N. The full InChI is InChI=1S/C23H29FO3S2/c1-4-6-13-23(5-2)15-29(26,27)20-12-11-18(28-3)14-19(20)21(22(23)25)16-7-9-17(24)10-8-16/h7-12,14,21-22,25H,4-6,13,15H2,1-3H3/t21-,22-,23-/m1/s1.
What are the key properties of (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 436.61 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11495810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).