4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride

C21H28ClNOS — CID 67643837

IUPAC4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride
SMILESCCCC[C@]1(CC)CSc2ccccc2[C@@H](c2ccc(O)cc2)N1.Cl
InChIInChI=1S/C21H27NOS.ClH/c1-3-5-14-21(4-2)15-24-19-9-7-6-8-18(19)20(22-21)16-10-12-17(23)13-11-16;/h6-13,20,22-23H,3-5,14-15H2,1-2H3;1H/t20-,21-;/m1./s1
InChIKeyUXDFSSDBWDXYKH-MUCZFFFMSA-N
MW377.98 g/mol
LogP5.94
Rot. Bonds5

About 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride

4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride (PubChem CID 67643837) has the molecular formula C21H28ClNOS and a molecular weight of 377.98 g/mol. Its IUPAC name is 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride
PubChem CID67643837
Molecular FormulaC21H28ClNOS
Molecular Weight377.98 g/mol
Exact Mass377.16
IUPAC Name4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride
SMILESCCCC[C@]1(CC)CSc2ccccc2[C@@H](c2ccc(O)cc2)N1.Cl
InChIInChI=1S/C21H27NOS.ClH/c1-3-5-14-21(4-2)15-24-19-9-7-6-8-18(19)20(22-21)16-10-12-17(23)13-11-16;/h6-13,20,22-23H,3-5,14-15H2,1-2H3;1H/t20-,21-;/m1./s1
InChIKeyUXDFSSDBWDXYKH-MUCZFFFMSA-N
XLogP5.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.98
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride?
The IUPAC name of 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride (CID 67643837) is 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride.
What is the SMILES notation for 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride?
The canonical SMILES for 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride is CCCC[C@]1(CC)CSc2ccccc2[C@@H](c2ccc(O)cc2)N1.Cl.
What is the InChIKey of 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride?
The InChIKey is UXDFSSDBWDXYKH-MUCZFFFMSA-N. The full InChI is InChI=1S/C21H27NOS.ClH/c1-3-5-14-21(4-2)15-24-19-9-7-6-8-18(19)20(22-21)16-10-12-17(23)13-11-16;/h6-13,20,22-23H,3-5,14-15H2,1-2H3;1H/t20-,21-;/m1./s1.
What are the key properties of 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride?
4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride has a molecular weight of 377.98 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride is sourced from PubChem (CID 67643837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).