(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate

C21H27NO6S2 — CID 67425549

IUPAC(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(OS(=O)(=O)O)ccc2C(c2ccccc2)N1
InChIInChI=1S/C21H27NO6S2/c1-3-5-13-21(4-2)15-29(23,24)19-14-17(28-30(25,26)27)11-12-18(19)20(22-21)16-9-7-6-8-10-16/h6-12,14,20,22H,3-5,13,15H2,1-2H3,(H,25,26,27)
InChIKeyJMWIWUCBYJNVDC-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.67
Rot. Bonds7

About (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate

(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate (PubChem CID 67425549) has the molecular formula C21H27NO6S2 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate
PubChem CID67425549
Molecular FormulaC21H27NO6S2
Molecular Weight453.58 g/mol
Exact Mass453.13
IUPAC Name(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(OS(=O)(=O)O)ccc2C(c2ccccc2)N1
InChIInChI=1S/C21H27NO6S2/c1-3-5-13-21(4-2)15-29(23,24)19-14-17(28-30(25,26)27)11-12-18(19)20(22-21)16-9-7-6-8-10-16/h6-12,14,20,22H,3-5,13,15H2,1-2H3,(H,25,26,27)
InChIKeyJMWIWUCBYJNVDC-UHFFFAOYSA-N
XLogP3.67
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate 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 (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate?
The IUPAC name of (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate (CID 67425549) is (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate.
What is the SMILES notation for (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate?
The canonical SMILES for (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate is CCCCC1(CC)CS(=O)(=O)c2cc(OS(=O)(=O)O)ccc2C(c2ccccc2)N1.
What is the InChIKey of (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate?
The InChIKey is JMWIWUCBYJNVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S2/c1-3-5-13-21(4-2)15-29(23,24)19-14-17(28-30(25,26)27)11-12-18(19)20(22-21)16-9-7-6-8-10-16/h6-12,14,20,22H,3-5,13,15H2,1-2H3,(H,25,26,27).
What are the key properties of (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate?
(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate has a molecular weight of 453.58 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-8-yl) hydrogen sulfate is sourced from PubChem (CID 67425549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).