8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one

C9H9BrN2OS — CID 105356180

IUPAC8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
SMILESCC1CC(=O)Nc2cc(Br)cnc2S1
InChIInChI=1S/C9H9BrN2OS/c1-5-2-8(13)12-7-3-6(10)4-11-9(7)14-5/h3-5H,2H2,1H3,(H,12,13)
InChIKeyCMAFUIXSIWNLIU-UHFFFAOYSA-N
MW273.16 g/mol
LogP2.67
Rot. Bonds

About 8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one

8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one (PubChem CID 105356180) has the molecular formula C9H9BrN2OS and a molecular weight of 273.16 g/mol. Its IUPAC name is 8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one.

Molecular Properties

Compound Name8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
PubChem CID105356180
Molecular FormulaC9H9BrN2OS
Molecular Weight273.16 g/mol
Exact Mass271.96
IUPAC Name8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
SMILESCC1CC(=O)Nc2cc(Br)cnc2S1
InChIInChI=1S/C9H9BrN2OS/c1-5-2-8(13)12-7-3-6(10)4-11-9(7)14-5/h3-5H,2H2,1H3,(H,12,13)
InChIKeyCMAFUIXSIWNLIU-UHFFFAOYSA-N
XLogP2.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-dimethyl-1H-pyrido[2,3-b][1,4]thiazin-2-one
CID 114827396
7-chloro-3-methyl-1H-pyrido[2,3-b][1,4]thiazin-2-one
CID 114827395
tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 178002077
N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935281
2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
CID 53212004
(4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
CID 97047881
7-iodo-1H-pyrido[2,3-b][1,4]thiazin-2-one
CID 170247234
7-bromo-3-thiophen-2-yl-3,4-dihydro-1H-pyrido[2,3-b]pyrazin-2-one
CID 115285765
1-(5-bromo-3-fluoro-2-pyridinyl)-4-hydroxypyrrolidin-2-one
CID 168703201
2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935213
8-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-4-one
CID 156500206
6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 155892914

Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one?
The IUPAC name of 8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one (CID 105356180) is 8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one.
What is the SMILES notation for 8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one?
The canonical SMILES for 8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one is CC1CC(=O)Nc2cc(Br)cnc2S1.
What is the InChIKey of 8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one?
The InChIKey is CMAFUIXSIWNLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2OS/c1-5-2-8(13)12-7-3-6(10)4-11-9(7)14-5/h3-5H,2H2,1H3,(H,12,13).
What are the key properties of 8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one?
8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one has a molecular weight of 273.16 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one is sourced from PubChem (CID 105356180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).