(3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine

C21H27NS — CID 67570006

IUPAC(3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCCC[C@@]1(CC)CSc2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H27NS/c1-3-5-15-21(4-2)16-23-19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,20,22H,3-5,15-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyJJRJDFYZEOMVSN-SFTDATJTSA-N
MW325.52 g/mol
LogP5.81
Rot. Bonds5

About (3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine

(3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 67570006) has the molecular formula C21H27NS and a molecular weight of 325.52 g/mol. Its IUPAC name is (3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name(3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
PubChem CID67570006
Molecular FormulaC21H27NS
Molecular Weight325.52 g/mol
Exact Mass325.19
IUPAC Name(3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCCC[C@@]1(CC)CSc2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H27NS/c1-3-5-15-21(4-2)16-23-19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,20,22H,3-5,15-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyJJRJDFYZEOMVSN-SFTDATJTSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride
CID 67643837
(3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine
CID 57112620
3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine
CID 57164520
(3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
CID 18665605
3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine
CID 57047382
(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 20728323
4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one
CID 67694512
4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol
CID 54284527
(3R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine-8-thiol
CID 58529144
3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol
CID 54429811
(3S,5S)-3-butyl-3-ethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 70302390
(3R,5R)-3-butyl-3-ethyl-7-methoxy-1-oxo-5-phenyl-4,5-dihydro-2H-1λ4,4-benzothiazepin-8-ol
CID 153180317

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of (3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine (CID 67570006) is (3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for (3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for (3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine is CCCC[C@@]1(CC)CSc2ccccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is JJRJDFYZEOMVSN-SFTDATJTSA-N. The full InChI is InChI=1S/C21H27NS/c1-3-5-15-21(4-2)16-23-19-14-10-9-13-18(19)20(22-21)17-11-7-6-8-12-17/h6-14,20,22H,3-5,15-16H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine?
(3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 325.52 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 67570006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).