3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile

C11H10N2OS — CID 105356163

IUPAC3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile
SMILESCC1CSc2cccc(C#N)c2NC1=O
InChIInChI=1S/C11H10N2OS/c1-7-6-15-9-4-2-3-8(5-12)10(9)13-11(7)14/h2-4,7H,6H2,1H3,(H,13,14)
InChIKeyXGGMAHSLNIYZKE-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.24
Rot. Bonds

About 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile

3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile (PubChem CID 105356163) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile.

Molecular Properties

Compound Name3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile
PubChem CID105356163
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile
SMILESCC1CSc2cccc(C#N)c2NC1=O
InChIInChI=1S/C11H10N2OS/c1-7-6-15-9-4-2-3-8(5-12)10(9)13-11(7)14/h2-4,7H,6H2,1H3,(H,13,14)
InChIKeyXGGMAHSLNIYZKE-UHFFFAOYSA-N
XLogP2.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethoxy-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 105356162
3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
CID 104720264
(3S)-7-chloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 97184640
5-oxo-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoxaline-7-carbonitrile
CID 104720332
7,8-dichloro-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 105356148
10-oxo-2,9-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene-7-carbonitrile
CID 104720312
2-(methoxymethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carbonitrile
CID 104720315
3-methyl-8-(trifluoromethyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 115098538
3,9-dimethyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
CID 105356151
(3S)-3-methyl-2,3-dihydrothiochromen-4-one
CID 51656328
2-methyl-1-oxo-2,3-dihydroindene-4-carbonitrile
CID 19042305
4'-methyl-3-oxospiro[1,4-dihydroquinoxaline-2,1'-cyclohexane]-5-carbonitrile
CID 104720282

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile?
The IUPAC name of 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile (CID 105356163) is 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile.
What is the SMILES notation for 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile?
The canonical SMILES for 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile is CC1CSc2cccc(C#N)c2NC1=O.
What is the InChIKey of 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile?
The InChIKey is XGGMAHSLNIYZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-7-6-15-9-4-2-3-8(5-12)10(9)13-11(7)14/h2-4,7H,6H2,1H3,(H,13,14).
What are the key properties of 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile?
3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-6-carbonitrile is sourced from PubChem (CID 105356163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).