(2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride

C22H30ClNO2S — CID 67831703

IUPAC(2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCCC[C@@H]1[C@@H](CC)NC(c2ccc(C)cc2)c2ccccc2S1(=O)=O.Cl
InChIInChI=1S/C22H29NO2S.ClH/c1-4-6-10-21-19(5-2)23-22(17-14-12-16(3)13-15-17)18-9-7-8-11-20(18)26(21,24)25;/h7-9,11-15,19,21-23H,4-6,10H2,1-3H3;1H/t19-,21-,22?;/m1./s1
InChIKeyIUZICQCTLKTHDX-WRHAEXPNSA-N
MW408.01 g/mol
LogP5.22
Rot. Bonds5

About (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride

(2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (PubChem CID 67831703) has the molecular formula C22H30ClNO2S and a molecular weight of 408.01 g/mol. Its IUPAC name is (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name(2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
PubChem CID67831703
Molecular FormulaC22H30ClNO2S
Molecular Weight408.01 g/mol
Exact Mass407.17
IUPAC Name(2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
SMILESCCCC[C@@H]1[C@@H](CC)NC(c2ccc(C)cc2)c2ccccc2S1(=O)=O.Cl
InChIInChI=1S/C22H29NO2S.ClH/c1-4-6-10-21-19(5-2)23-22(17-14-12-16(3)13-15-17)18-9-7-8-11-20(18)26(21,24)25;/h7-9,11-15,19,21-23H,4-6,10H2,1-3H3;1H/t19-,21-,22?;/m1./s1
InChIKeyIUZICQCTLKTHDX-WRHAEXPNSA-N
XLogP5.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.01
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride with MolForge

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Related Compounds

2-ethyl-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine-3-carbaldehyde
CID 18968825
4-[(2R,3R)-3-ethyl-8-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]butan-2-ol
CID 54350504
3-butyl-3-ethyl-5-(4-methylphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570386
3-(4-methylphenyl)-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 25029574
3-hexyl-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide
CID 138676989
1-[(2R,3R)-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1λ6,4-benzothiazepin-2-yl]-4,4,4-trifluorobutan-2-ol
CID 57016378
3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570571
(4R)-4-(4-methylphenyl)-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 102102384
(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67570095
9lambda6,18lambda6-dithiapentacyclo[9.7.0.02,10.03,8.012,17]octadeca-3,5,7,12,14,16-hexaene 9,9,18,18-tetraoxide
CID 822348
4-[(3R,5S)-3-butyl-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6,4-benzothiazepin-5-yl]phenol
CID 22882951
2-butyl-3-[(4-methylphenyl)methyl]-2,3-dihydro-1H-indole
CID 155678071

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The IUPAC name of (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride (CID 67831703) is (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride.
What is the SMILES notation for (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The canonical SMILES for (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is CCCC[C@@H]1[C@@H](CC)NC(c2ccc(C)cc2)c2ccccc2S1(=O)=O.Cl.
What is the InChIKey of (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
The InChIKey is IUZICQCTLKTHDX-WRHAEXPNSA-N. The full InChI is InChI=1S/C22H29NO2S.ClH/c1-4-6-10-21-19(5-2)23-22(17-14-12-16(3)13-15-17)18-9-7-8-11-20(18)26(21,24)25;/h7-9,11-15,19,21-23H,4-6,10H2,1-3H3;1H/t19-,21-,22?;/m1./s1.
What are the key properties of (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride?
(2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride has a molecular weight of 408.01 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-butyl-3-ethyl-5-(4-methylphenyl)-2,3,4,5-tetrahydro-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride is sourced from PubChem (CID 67831703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).