3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile

C19H17ClN2O2S — CID 56569467

IUPAC3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile
SMILESCC1CCN(C(=O)COc2cccc(C#N)c2)c2cc(Cl)ccc2S1
InChIInChI=1S/C19H17ClN2O2S/c1-13-7-8-22(17-10-15(20)5-6-18(17)25-13)19(23)12-24-16-4-2-3-14(9-16)11-21/h2-6,9-10,13H,7-8,12H2,1H3
InChIKeyZQFNISJOLUWQNZ-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.51
Rot. Bonds3

About 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile

3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile (PubChem CID 56569467) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile
PubChem CID56569467
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile
SMILESCC1CCN(C(=O)COc2cccc(C#N)c2)c2cc(Cl)ccc2S1
InChIInChI=1S/C19H17ClN2O2S/c1-13-7-8-22(17-10-15(20)5-6-18(17)25-13)19(23)12-24-16-4-2-3-14(9-16)11-21/h2-6,9-10,13H,7-8,12H2,1H3
InChIKeyZQFNISJOLUWQNZ-UHFFFAOYSA-N
XLogP4.51
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile with MolForge

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Related Compounds

1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 7964565
1-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(6-chloro-3-pyridinyl)ethanone
CID 86933717
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976
3-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzonitrile
CID 51286920
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7467527
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 46627584
3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 2444567
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 2444569
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 46488193
3-[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzonitrile
CID 25477722
1-(5-chloro-2,3-dihydroindol-1-yl)-2-(3-fluorophenoxy)ethanone
CID 110714186

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile (CID 56569467) is 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile is CC1CCN(C(=O)COc2cccc(C#N)c2)c2cc(Cl)ccc2S1.
What is the InChIKey of 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is ZQFNISJOLUWQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-13-7-8-22(17-10-15(20)5-6-18(17)25-13)19(23)12-24-16-4-2-3-14(9-16)11-21/h2-6,9-10,13H,7-8,12H2,1H3.
What are the key properties of 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile?
3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 372.88 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 56569467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).