(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol

C22H28O4S — CID 11581857

IUPAC(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C22H28O4S/c1-3-5-13-22(4-2)15-27(25,26)19-14-17(23)11-12-18(19)20(21(22)24)16-9-7-6-8-10-16/h6-12,14,20-21,23-24H,3-5,13,15H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyHKOMRBZBGBHSFR-YPAWHYETSA-N
MW388.53 g/mol
LogP4.26
Rot. Bonds5

About (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol

(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol (PubChem CID 11581857) has the molecular formula C22H28O4S and a molecular weight of 388.53 g/mol. Its IUPAC name is (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol.

Molecular Properties

Compound Name(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol
PubChem CID11581857
Molecular FormulaC22H28O4S
Molecular Weight388.53 g/mol
Exact Mass388.17
IUPAC Name(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C22H28O4S/c1-3-5-13-22(4-2)15-27(25,26)19-14-17(23)11-12-18(19)20(21(22)24)16-9-7-6-8-10-16/h6-12,14,20-21,23-24H,3-5,13,15H2,1-2H3/t20-,21-,22-/m1/s1
InChIKeyHKOMRBZBGBHSFR-YPAWHYETSA-N
XLogP4.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-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,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol?
The IUPAC name of (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol (CID 11581857) is (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol.
What is the SMILES notation for (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol?
The canonical SMILES for (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol is CCCC[C@]1(CC)CS(=O)(=O)c2cc(O)ccc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol?
The InChIKey is HKOMRBZBGBHSFR-YPAWHYETSA-N. The full InChI is InChI=1S/C22H28O4S/c1-3-5-13-22(4-2)15-27(25,26)19-14-17(23)11-12-18(19)20(21(22)24)16-9-7-6-8-10-16/h6-12,14,20-21,23-24H,3-5,13,15H2,1-2H3/t20-,21-,22-/m1/s1.
What are the key properties of (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol?
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol has a molecular weight of 388.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepine-4,8-diol is sourced from PubChem (CID 11581857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).