(4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C25H32F2O4S — CID 59890353

IUPAC(4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccc(F)c(F)c2)[C@H]1O
InChIInChI=1S/C25H32F2O4S/c1-4-6-12-25(13-7-5-2)16-32(29,30)22-15-18(31-3)9-10-19(22)23(24(25)28)17-8-11-20(26)21(27)14-17/h8-11,14-15,23-24,28H,4-7,12-13,16H2,1-3H3/t23-,24-/m1/s1
InChIKeyCGYOHKRQGSKKAI-DNQXCXABSA-N
MW466.59 g/mol
LogP5.62
Rot. Bonds8

About (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59890353) has the molecular formula C25H32F2O4S and a molecular weight of 466.59 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID59890353
Molecular FormulaC25H32F2O4S
Molecular Weight466.59 g/mol
Exact Mass466.20
IUPAC Name(4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccc(F)c(F)c2)[C@H]1O
InChIInChI=1S/C25H32F2O4S/c1-4-6-12-25(13-7-5-2)16-32(29,30)22-15-18(31-3)9-10-19(22)23(24(25)28)17-8-11-20(26)21(27)14-17/h8-11,14-15,23-24,28H,4-7,12-13,16H2,1-3H3/t23-,24-/m1/s1
InChIKeyCGYOHKRQGSKKAI-DNQXCXABSA-N
XLogP5.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-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 (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 59890353) is (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccc(F)c(F)c2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is CGYOHKRQGSKKAI-DNQXCXABSA-N. The full InChI is InChI=1S/C25H32F2O4S/c1-4-6-12-25(13-7-5-2)16-32(29,30)22-15-18(31-3)9-10-19(22)23(24(25)28)17-8-11-20(26)21(27)14-17/h8-11,14-15,23-24,28H,4-7,12-13,16H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 466.59 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59890353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).