(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol

C21H27NO2S2 — CID 58529144

IUPAC(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(S)ccc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C21H27NO2S2/c1-3-5-13-21(4-2)15-26(23,24)19-14-17(25)11-12-18(19)20(22-21)16-9-7-6-8-10-16/h6-12,14,20,22,25H,3-5,13,15H2,1-2H3/t20-,21-/m1/s1
InChIKeyWFABACJUGBIZIS-NHCUHLMSSA-N
MW389.59 g/mol
LogP4.78
Rot. Bonds5

About (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol

(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol (PubChem CID 58529144) has the molecular formula C21H27NO2S2 and a molecular weight of 389.59 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol
PubChem CID58529144
Molecular FormulaC21H27NO2S2
Molecular Weight389.59 g/mol
Exact Mass389.15
IUPAC Name(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol
SMILESCCCC[C@]1(CC)CS(=O)(=O)c2cc(S)ccc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C21H27NO2S2/c1-3-5-13-21(4-2)15-26(23,24)19-14-17(25)11-12-18(19)20(22-21)16-9-7-6-8-10-16/h6-12,14,20,22,25H,3-5,13,15H2,1-2H3/t20-,21-/m1/s1
InChIKeyWFABACJUGBIZIS-NHCUHLMSSA-N
XLogP4.78
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol (CID 58529144) is (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol is CCCC[C@]1(CC)CS(=O)(=O)c2cc(S)ccc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol?
The InChIKey is WFABACJUGBIZIS-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H27NO2S2/c1-3-5-13-21(4-2)15-26(23,24)19-14-17(25)11-12-18(19)20(22-21)16-9-7-6-8-10-16/h6-12,14,20,22,25H,3-5,13,15H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol?
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol has a molecular weight of 389.59 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol is sourced from PubChem (CID 58529144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).