(4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol

C25H33FO5S — CID 59890350

IUPAC(4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccc(OC)c(F)c2)[C@H]1O
InChIInChI=1S/C25H33FO5S/c1-4-6-12-25(13-7-5-2)16-32(29,30)22-15-18(27)9-10-19(22)23(24(25)28)17-8-11-21(31-3)20(26)14-17/h8-11,14-15,23-24,27-28H,4-7,12-13,16H2,1-3H3/t23-,24-/m1/s1
InChIKeyITQXMTTYNKSCGK-DNQXCXABSA-N
MW464.60 g/mol
LogP5.19
Rot. Bonds8

About (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol

(4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol (PubChem CID 59890350) has the molecular formula C25H33FO5S and a molecular weight of 464.60 g/mol. Its IUPAC name is (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol.

Molecular Properties

Compound Name(4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
PubChem CID59890350
Molecular FormulaC25H33FO5S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name(4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccc(OC)c(F)c2)[C@H]1O
InChIInChI=1S/C25H33FO5S/c1-4-6-12-25(13-7-5-2)16-32(29,30)22-15-18(27)9-10-19(22)23(24(25)28)17-8-11-21(31-3)20(26)14-17/h8-11,14-15,23-24,27-28H,4-7,12-13,16H2,1-3H3/t23-,24-/m1/s1
InChIKeyITQXMTTYNKSCGK-DNQXCXABSA-N
XLogP5.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
The IUPAC name of (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol (CID 59890350) is (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol.
What is the SMILES notation for (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
The canonical SMILES for (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol is CCCCC1(CCCC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccc(OC)c(F)c2)[C@H]1O.
What is the InChIKey of (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
The InChIKey is ITQXMTTYNKSCGK-DNQXCXABSA-N. The full InChI is InChI=1S/C25H33FO5S/c1-4-6-12-25(13-7-5-2)16-32(29,30)22-15-18(27)9-10-19(22)23(24(25)28)17-8-11-21(31-3)20(26)14-17/h8-11,14-15,23-24,27-28H,4-7,12-13,16H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol?
(4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol has a molecular weight of 464.60 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-dibutyl-5-(3-fluoro-4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,8-diol is sourced from PubChem (CID 59890350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).