(3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

C22H29NO2S — CID 70301432

IUPAC(3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCC[C@]1(CCC(C)C)CS(=O)(=O)c2ccccc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H29NO2S/c1-4-22(15-14-17(2)3)16-26(24,25)20-13-9-8-12-19(20)21(23-22)18-10-6-5-7-11-18/h5-13,17,21,23H,4,14-16H2,1-3H3/t21-,22+/m1/s1
InChIKeyAFGGSYHJGLINFN-YADHBBJMSA-N
MW371.55 g/mol
LogP4.74
Rot. Bonds5

About (3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide

(3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 70301432) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is (3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID70301432
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC Name(3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCC[C@]1(CCC(C)C)CS(=O)(=O)c2ccccc2[C@@H](c2ccccc2)N1
InChIInChI=1S/C22H29NO2S/c1-4-22(15-14-17(2)3)16-26(24,25)20-13-9-8-12-19(20)21(23-22)18-10-6-5-7-11-18/h5-13,17,21,23H,4,14-16H2,1-3H3/t21-,22+/m1/s1
InChIKeyAFGGSYHJGLINFN-YADHBBJMSA-N
XLogP4.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of (3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide (CID 70301432) is (3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for (3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for (3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is CC[C@]1(CCC(C)C)CS(=O)(=O)c2ccccc2[C@@H](c2ccccc2)N1.
What is the InChIKey of (3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is AFGGSYHJGLINFN-YADHBBJMSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-4-22(15-14-17(2)3)16-26(24,25)20-13-9-8-12-19(20)21(23-22)18-10-6-5-7-11-18/h5-13,17,21,23H,4,14-16H2,1-3H3/t21-,22+/m1/s1.
What are the key properties of (3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide?
(3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 371.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-ethyl-3-(3-methylbutyl)-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 70301432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).