4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one

C13H9BrN2OS — CID 53026715

IUPAC4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccc(Br)s2)=Nc2ccccc2N1
InChIInChI=1S/C13H9BrN2OS/c14-12-6-5-11(18-12)10-7-13(17)16-9-4-2-1-3-8(9)15-10/h1-6H,7H2,(H,16,17)
InChIKeyLSGXQBSPNZDADA-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.97
Rot. Bonds1

About 4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 53026715) has the molecular formula C13H9BrN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID53026715
Molecular FormulaC13H9BrN2OS
Molecular Weight321.20 g/mol
Exact Mass319.96
IUPAC Name4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccc(Br)s2)=Nc2ccccc2N1
InChIInChI=1S/C13H9BrN2OS/c14-12-6-5-11(18-12)10-7-13(17)16-9-4-2-1-3-8(9)15-10/h1-6H,7H2,(H,16,17)
InChIKeyLSGXQBSPNZDADA-UHFFFAOYSA-N
XLogP3.97
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 53026715) is 4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2ccc(Br)s2)=Nc2ccccc2N1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is LSGXQBSPNZDADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS/c14-12-6-5-11(18-12)10-7-13(17)16-9-4-2-1-3-8(9)15-10/h1-6H,7H2,(H,16,17).
What are the key properties of 4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 321.20 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 53026715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).