7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one

C14H11BrN2OS — CID 16640294

IUPAC7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(Br)sc21
InChIInChI=1S/C14H11BrN2OS/c1-17-12(18)8-16-13(9-5-3-2-4-6-9)10-7-11(15)19-14(10)17/h2-7H,8H2,1H3
InChIKeyQSRQXQXSGRWELX-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.32
Rot. Bonds1

About 7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one

7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 16640294) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID16640294
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc(Br)sc21
InChIInChI=1S/C14H11BrN2OS/c1-17-12(18)8-16-13(9-5-3-2-4-6-9)10-7-11(15)19-14(10)17/h2-7H,8H2,1H3
InChIKeyQSRQXQXSGRWELX-UHFFFAOYSA-N
XLogP3.32
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
7-ethynyl-1-methyl-5-phenyl-3H-thieno[3,2-e][1,4]diazepin-2-one
CID 89276168
azane;1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one;thiohydroxylamine
CID 142255276
6-cyclopropyl-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 24846842
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58388830
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
5-(3,5-dichlorophenyl)-1-methyl-7-phenyl-3H-1,4-benzodiazepin-2-one
CID 11474909
1-acetyl-7-bromo-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570848
7-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 3170597

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 16640294) is 7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one is CN1C(=O)CN=C(c2ccccc2)c2cc(Br)sc21.
What is the InChIKey of 7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is QSRQXQXSGRWELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c1-17-12(18)8-16-13(9-5-3-2-4-6-9)10-7-11(15)19-14(10)17/h2-7H,8H2,1H3.
What are the key properties of 7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 335.23 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-methyl-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 16640294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).