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

C19H23NO2S — CID 54329494

IUPAC3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C19H23NO2S/c1-3-19(4-2)14-23(21,22)17-13-9-8-12-16(17)18(20-19)15-10-6-5-7-11-15/h5-13,18,20H,3-4,14H2,1-2H3
InChIKeyVEEUPUKZSZGMQG-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.71
Rot. Bonds3

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

3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 54329494) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is 3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID54329494
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C19H23NO2S/c1-3-19(4-2)14-23(21,22)17-13-9-8-12-16(17)18(20-19)15-10-6-5-7-11-15/h5-13,18,20H,3-4,14H2,1-2H3
InChIKeyVEEUPUKZSZGMQG-UHFFFAOYSA-N
XLogP3.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 54329494) is 3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CCC1(CC)CS(=O)(=O)c2ccccc2C(c2ccccc2)N1.
What is the InChIKey of 3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is VEEUPUKZSZGMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-3-19(4-2)14-23(21,22)17-13-9-8-12-16(17)18(20-19)15-10-6-5-7-11-15/h5-13,18,20H,3-4,14H2,1-2H3.
What are the key properties of 3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 329.47 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 54329494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).