3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

C19H18N4O2S — CID 8006440

IUPAC3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESC[C@@H]1CCN(C(=O)Cn2nnc3ccccc3c2=O)c2ccccc2S1
InChIInChI=1S/C19H18N4O2S/c1-13-10-11-22(16-8-4-5-9-17(16)26-13)18(24)12-23-19(25)14-6-2-3-7-15(14)20-21-23/h2-9,13H,10-12H2,1H3/t13-/m1/s1
InChIKeySBOOCTBFGHLCKN-CYBMUJFWSA-N
MW366.45 g/mol
LogP2.71
Rot. Bonds2

About 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 8006440) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID8006440
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESC[C@@H]1CCN(C(=O)Cn2nnc3ccccc3c2=O)c2ccccc2S1
InChIInChI=1S/C19H18N4O2S/c1-13-10-11-22(16-8-4-5-9-17(16)26-13)18(24)12-23-19(25)14-6-2-3-7-15(14)20-21-23/h2-9,13H,10-12H2,1H3/t13-/m1/s1
InChIKeySBOOCTBFGHLCKN-CYBMUJFWSA-N
XLogP2.71
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 55374149
3-[3-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-3-oxopropyl]quinazolin-4-one
CID 30155711
3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one
CID 38934577
3-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594439
2-(2-methylbenzimidazol-1-yl)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7755537
3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 51262022
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
(5S)-5-methyl-3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 40987723
3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 34811273
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(5-thiophen-3-yltetrazol-2-yl)ethanone
CID 9128283
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 41036645
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714517

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 8006440) is 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is C[C@@H]1CCN(C(=O)Cn2nnc3ccccc3c2=O)c2ccccc2S1.
What is the InChIKey of 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is SBOOCTBFGHLCKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-13-10-11-22(16-8-4-5-9-17(16)26-13)18(24)12-23-19(25)14-6-2-3-7-15(14)20-21-23/h2-9,13H,10-12H2,1H3/t13-/m1/s1.
What are the key properties of 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 366.45 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 8006440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).