3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine

C20H25NS — CID 57047382

IUPAC3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCC1(C(C)C)CSc2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C20H25NS/c1-4-20(15(2)3)14-22-18-13-9-8-12-17(18)19(21-20)16-10-6-5-7-11-16/h5-13,15,19,21H,4,14H2,1-3H3
InChIKeyNLVZLJKTPIYXPD-UHFFFAOYSA-N
MW311.49 g/mol
LogP5.28
Rot. Bonds3

About 3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine

3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 57047382) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is 3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine
PubChem CID57047382
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCC1(C(C)C)CSc2ccccc2C(c2ccccc2)N1
InChIInChI=1S/C20H25NS/c1-4-20(15(2)3)14-22-18-13-9-8-12-17(18)19(21-20)16-10-6-5-7-11-16/h5-13,15,19,21H,4,14H2,1-3H3
InChIKeyNLVZLJKTPIYXPD-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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
(3R,5S)-3-[(E)-but-2-enyl]-3-ethyl-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepine
CID 18665605
4-[(3R,5R)-3-butyl-3-ethyl-4,5-dihydro-2H-1,4-benzothiazepin-5-yl]phenol;hydrochloride
CID 67643837
(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
(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67694421
(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
4-[(3S,5S)-3-ethyl-8-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-3-yl]butan-2-ol
CID 54284527
(3S,5S)-3-(1-ethoxyethyl)-3-ethyl-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrate;hydrochloride
CID 67694420
3-butan-2-yl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-1,4-benzodiazepine
CID 142644277
3,3-diethyl-7-methoxy-5-phenyl-4,5-dihydro-2H-1,4-benzothiazepin-8-ol
CID 54429811
(3S,4R,5R)-3-butyl-3-ethyl-5-phenyl-4,5-dihydro-2H-1-benzothiepin-4-ol
CID 20728323

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine (CID 57047382) is 3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine is CCC1(C(C)C)CSc2ccccc2C(c2ccccc2)N1.
What is the InChIKey of 3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is NLVZLJKTPIYXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-4-20(15(2)3)14-22-18-13-9-8-12-17(18)19(21-20)16-10-6-5-7-11-16/h5-13,15,19,21H,4,14H2,1-3H3.
What are the key properties of 3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine?
3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 311.49 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-phenyl-3-propan-2-yl-4,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 57047382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).