(4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C24H33NO3S — CID 11647331

IUPAC(4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C24H33NO3S/c1-3-5-14-24(15-6-4-2)17-29(27,28)21-13-12-19(25)16-20(21)22(23(24)26)18-10-8-7-9-11-18/h7-13,16,22-23,26H,3-6,14-15,17,25H2,1-2H3/t22-,23-/m1/s1
InChIKeyQWPHSYUKFKPYNK-DHIUTWEWSA-N
MW415.60 g/mol
LogP4.92
Rot. Bonds7

About (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 11647331) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID11647331
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC Name(4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O
InChIInChI=1S/C24H33NO3S/c1-3-5-14-24(15-6-4-2)17-29(27,28)21-13-12-19(25)16-20(21)22(23(24)26)18-10-8-7-9-11-18/h7-13,16,22-23,26H,3-6,14-15,17,25H2,1-2H3/t22-,23-/m1/s1
InChIKeyQWPHSYUKFKPYNK-DHIUTWEWSA-N
XLogP4.92
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol 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 (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 11647331) is (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N)cc2[C@@H](c2ccccc2)[C@H]1O.
What is the InChIKey of (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is QWPHSYUKFKPYNK-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-3-5-14-24(15-6-4-2)17-29(27,28)21-13-12-19(25)16-20(21)22(23(24)26)18-10-8-7-9-11-18/h7-13,16,22-23,26H,3-6,14-15,17,25H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 415.60 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 11647331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).