3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C18H21NO2S — CID 54263126

IUPAC3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCC1(C)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C18H21NO2S/c1-3-18(2)13-22(20,21)16-12-8-7-11-15(16)17(19-18)14-9-5-4-6-10-14/h4-12,17,19H,3,13H2,1-2H3
InChIKeyREXCOYPYSQNVIK-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.32
Rot. Bonds2

About 3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 54263126) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID54263126
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCC1(C)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C18H21NO2S/c1-3-18(2)13-22(20,21)16-12-8-7-11-15(16)17(19-18)14-9-5-4-6-10-14/h4-12,17,19H,3,13H2,1-2H3
InChIKeyREXCOYPYSQNVIK-UHFFFAOYSA-N
XLogP3.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 54263126) is 3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCC1(C)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1.
What is the InChIKey of 3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is REXCOYPYSQNVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-3-18(2)13-22(20,21)16-12-8-7-11-15(16)17(19-18)14-9-5-4-6-10-14/h4-12,17,19H,3,13H2,1-2H3.
What are the key properties of 3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 315.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 54263126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).