3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide

C20H25NO2S — CID 19599349

IUPAC3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
SMILESCCC1(CC)CN(c2ccccc2)c2ccc(OC)cc2S(=O)C1
InChIInChI=1S/C20H25NO2S/c1-4-20(5-2)14-21(16-9-7-6-8-10-16)18-12-11-17(23-3)13-19(18)24(22)15-20/h6-13H,4-5,14-15H2,1-3H3
InChIKeySUQBKTLYSNCGCF-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.76
Rot. Bonds4

About 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide

3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide (PubChem CID 19599349) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide.

Molecular Properties

Compound Name3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
PubChem CID19599349
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
SMILESCCC1(CC)CN(c2ccccc2)c2ccc(OC)cc2S(=O)C1
InChIInChI=1S/C20H25NO2S/c1-4-20(5-2)14-21(16-9-7-6-8-10-16)18-12-11-17(23-3)13-19(18)24(22)15-20/h6-13H,4-5,14-15H2,1-3H3
InChIKeySUQBKTLYSNCGCF-UHFFFAOYSA-N
XLogP4.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide 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 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
The IUPAC name of 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide (CID 19599349) is 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide.
What is the SMILES notation for 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
The canonical SMILES for 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide is CCC1(CC)CN(c2ccccc2)c2ccc(OC)cc2S(=O)C1.
What is the InChIKey of 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
The InChIKey is SUQBKTLYSNCGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-4-20(5-2)14-21(16-9-7-6-8-10-16)18-12-11-17(23-3)13-19(18)24(22)15-20/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide?
3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide has a molecular weight of 343.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide is sourced from PubChem (CID 19599349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).