(3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine

C21H25NS — CID 18665605

IUPAC(3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESC/C=C/C[C@]1(CC)CSc2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H25NS/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/h3,5-14,20,22H,4,15-16H2,1-2H3/b5-3+/t20-,21+/m0/s1
InChIKeyNJCUKQJWUDWPIP-AGPAGUAHSA-N
MW323.51 g/mol
LogP5.59
Rot. Bonds4

About (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine

(3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 18665605) has the molecular formula C21H25NS and a molecular weight of 323.51 g/mol. Its IUPAC name is (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name(3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
PubChem CID18665605
Molecular FormulaC21H25NS
Molecular Weight323.51 g/mol
Exact Mass323.17
IUPAC Name(3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESC/C=C/C[C@]1(CC)CSc2ccccc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H25NS/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/h3,5-14,20,22H,4,15-16H2,1-2H3/b5-3+/t20-,21+/m0/s1
InChIKeyNJCUKQJWUDWPIP-AGPAGUAHSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.51
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine with MolForge

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Launch Full Analysis

Related Compounds

(3S,5S)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
CID 67570006
3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine
CID 57047382
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
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
(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
4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol
CID 54284527
3,3-diethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 54329494
3,3-diethyl-7,8-dimethoxy-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine
CID 142644287
1-(3-ethyl-7,8-dimethoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl)butan-1-one
CID 67694380

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine (CID 18665605) is (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine is C/C=C/C[C@]1(CC)CSc2ccccc2[C@H](c2ccccc2)N1.
What is the InChIKey of (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is NJCUKQJWUDWPIP-AGPAGUAHSA-N. The full InChI is InChI=1S/C21H25NS/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/h3,5-14,20,22H,4,15-16H2,1-2H3/b5-3+/t20-,21+/m0/s1.
What are the key properties of (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine?
(3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 323.51 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 18665605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).