(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol

C22H28O5S — CID 54358531

IUPAC(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(O)cc2[C@H](c2ccc(O)cc2)[C@@H]1O
InChIInChI=1S/C22H28O5S/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/h6-11,13,20-21,23-25H,3-5,12,14H2,1-2H3/t20-,21-,22+/m0/s1
InChIKeyUKVFQLQNBNBLLI-FDFHNCONSA-N
MW404.53 g/mol
LogP3.96
Rot. Bonds5

About (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol

(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol (PubChem CID 54358531) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol.

Molecular Properties

Compound Name(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
PubChem CID54358531
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2ccc(O)cc2[C@H](c2ccc(O)cc2)[C@@H]1O
InChIInChI=1S/C22H28O5S/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/h6-11,13,20-21,23-25H,3-5,12,14H2,1-2H3/t20-,21-,22+/m0/s1
InChIKeyUKVFQLQNBNBLLI-FDFHNCONSA-N
XLogP3.96
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol?
The IUPAC name of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol (CID 54358531) is (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol.
What is the SMILES notation for (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol?
The canonical SMILES for (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol is CCCC[C@]1(CC)CS(=O)(=O)c2ccc(O)cc2[C@H](c2ccc(O)cc2)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol?
The InChIKey is UKVFQLQNBNBLLI-FDFHNCONSA-N. The full InChI is InChI=1S/C22H28O5S/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/h6-11,13,20-21,23-25H,3-5,12,14H2,1-2H3/t20-,21-,22+/m0/s1.
What are the key properties of (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol?
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol has a molecular weight of 404.53 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-3-butyl-3-ethyl-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepine-4,7-diol is sourced from PubChem (CID 54358531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).