(E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one

C21H21NO3S — CID 18665641

IUPAC(E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one
SMILESCC[C@]1(/C=C/C(=O)C2OO2)CSc2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H21NO3S/c1-2-21(13-12-17(23)20-24-25-20)14-26-18-11-7-6-10-16(18)19(22-21)15-8-4-3-5-9-15/h3-13,19-20,22H,2,14H2,1H3/b13-12+/t19-,21-/m0/s1
InChIKeyLZMSCFXTLVJNQW-LMULYTEMSA-N
MW367.47 g/mol
LogP4.03
Rot. Bonds5

About (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one

(E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one (PubChem CID 18665641) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one
PubChem CID18665641
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one
SMILESCC[C@]1(/C=C/C(=O)C2OO2)CSc2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H21NO3S/c1-2-21(13-12-17(23)20-24-25-20)14-26-18-11-7-6-10-16(18)19(22-21)15-8-4-3-5-9-15/h3-13,19-20,22H,2,14H2,1H3/b13-12+/t19-,21-/m0/s1
InChIKeyLZMSCFXTLVJNQW-LMULYTEMSA-N
XLogP4.03
TPSA54.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine
CID 57047382
(3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
CID 18665605
(3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
CID 67570006
3-but-1-enyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67694454
4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride
CID 67643837
1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one
CID 67694380
3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol
CID 54429811
4-(3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-2-one
CID 67694512
3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine
CID 57164520
(3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine
CID 57112620
(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 20728323
lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide
CID 159432718

Frequently Asked Questions

What is the IUPAC name of (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one (CID 18665641) is (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one is CC[C@]1(/C=C/C(=O)C2OO2)CSc2ccccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one?
The InChIKey is LZMSCFXTLVJNQW-LMULYTEMSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-2-21(13-12-17(23)20-24-25-20)14-26-18-11-7-6-10-16(18)19(22-21)15-8-4-3-5-9-15/h3-13,19-20,22H,2,14H2,1H3/b13-12+/t19-,21-/m0/s1.
What are the key properties of (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one?
(E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one has a molecular weight of 367.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(dioxiran-3-yl)-3-[(3S,5S)-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 18665641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).