(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride

C22H30ClNO3S — CID 70302390

IUPAC(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCCC[C@@]1(CC)CS(=O)(=O)c2ccc(OC)cc2[C@H](c2ccccc2)N1.Cl
InChIInChI=1S/C22H29NO3S.ClH/c1-4-6-14-22(5-2)16-27(24,25)20-13-12-18(26-3)15-19(20)21(23-22)17-10-8-7-9-11-17;/h7-13,15,21,23H,4-6,14,16H2,1-3H3;1H/t21-,22-;/m0./s1
InChIKeyLADJUTIXMHZSIA-VROPFNGYSA-N
MW424.01 g/mol
LogP4.92
Rot. Bonds6

About (3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride

(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (PubChem CID 70302390) has the molecular formula C22H30ClNO3S and a molecular weight of 424.01 g/mol. Its IUPAC name is (3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
PubChem CID70302390
Molecular FormulaC22H30ClNO3S
Molecular Weight424.01 g/mol
Exact Mass423.16
IUPAC Name(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCCC[C@@]1(CC)CS(=O)(=O)c2ccc(OC)cc2[C@H](c2ccccc2)N1.Cl
InChIInChI=1S/C22H29NO3S.ClH/c1-4-6-14-22(5-2)16-27(24,25)20-13-12-18(26-3)15-19(20)21(23-22)17-10-8-7-9-11-17;/h7-13,15,21,23H,4-6,14,16H2,1-3H3;1H/t21-,22-;/m0./s1
InChIKeyLADJUTIXMHZSIA-VROPFNGYSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The IUPAC name of (3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (CID 70302390) is (3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.
What is the SMILES notation for (3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The canonical SMILES for (3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is CCCC[C@@]1(CC)CS(=O)(=O)c2ccc(OC)cc2[C@H](c2ccccc2)N1.Cl.
What is the InChIKey of (3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The InChIKey is LADJUTIXMHZSIA-VROPFNGYSA-N. The full InChI is InChI=1S/C22H29NO3S.ClH/c1-4-6-14-22(5-2)16-27(24,25)20-13-12-18(26-3)15-19(20)21(23-22)17-10-8-7-9-11-17;/h7-13,15,21,23H,4-6,14,16H2,1-3H3;1H/t21-,22-;/m0./s1.
What are the key properties of (3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride has a molecular weight of 424.01 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is sourced from PubChem (CID 70302390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).