3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine

C17H17NS — CID 57296921

IUPAC3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine
SMILESCCC1CSc2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C17H17NS/c1-2-14-12-19-16-11-7-6-10-15(16)17(18-14)13-8-4-3-5-9-13/h3-11,14H,2,12H2,1H3
InChIKeySRNHXNJKQAIXFX-UHFFFAOYSA-N
MW267.40 g/mol
LogP4.41
Rot. Bonds2

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

3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine (PubChem CID 57296921) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine.

Molecular Properties

Compound Name3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine
PubChem CID57296921
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine
SMILESCCC1CSc2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C17H17NS/c1-2-14-12-19-16-11-7-6-10-15(16)17(18-14)13-8-4-3-5-9-13/h3-11,14H,2,12H2,1H3
InChIKeySRNHXNJKQAIXFX-UHFFFAOYSA-N
XLogP4.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Biphenyl-2-ylthio)-N,N-dimethylethanamine
CID 46233381
3-Ethoxy-5-phenyl-2,3-dihydro-1,4-benzothiazepine
CID 337918
2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine
CID 12794940
2-(5,6-dihydrobenzo[b][1]benzothiepin-5-ylsulfanyl)-N,N-dimethylethanamine
CID 12794948
2-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylethanamine
CID 21483796
N,N-dimethyl-2-(thioxanthen-9-ylideneamino)ethanamine
CID 44342761
3-(6H-benzo[c][1]benzothiepin-11-ylideneamino)-N,N-dimethylpropan-1-amine
CID 44342804
N,N-dimethyl-3-(thioxanthen-9-ylideneamino)propan-1-amine
CID 44342981
3-(4-Methylsulfanylphenyl)-2-phenyl-6,7-dihydro-5h-1,4-diazepine
CID 44563840
N-[2,2-bis(propan-2-ylsulfanyl)ethenyl]-1,1-diphenylmethanimine
CID 86231784
N,N'-bis((2-methylthio)phenylmethylene)-1,2-ethanediamine
CID 67984997
2,3-Dihydro-1,4-benzothiazepine
CID 68638158

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine?
The IUPAC name of 3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine (CID 57296921) is 3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine.
What is the SMILES notation for 3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine?
The canonical SMILES for 3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine is CCC1CSc2ccccc2C(c2ccccc2)=N1.
What is the InChIKey of 3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine?
The InChIKey is SRNHXNJKQAIXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-2-14-12-19-16-11-7-6-10-15(16)17(18-14)13-8-4-3-5-9-13/h3-11,14H,2,12H2,1H3.
What are the key properties of 3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine?
3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine has a molecular weight of 267.40 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-phenyl-2,3-dihydro-1,4-benzothiazepine is sourced from PubChem (CID 57296921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).