7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C15H11Br2NO2S — CID 107959950

IUPAC7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(=O)c3cc(Br)sc3Br)ccc2N1
InChIInChI=1S/C15H11Br2NO2S/c16-12-7-10(15(17)21-12)14(20)9-4-5-11-8(6-9)2-1-3-13(19)18-11/h4-7H,1-3H2,(H,18,19)
InChIKeyPBSRREYHNUSBSF-UHFFFAOYSA-N
MW429.13 g/mol
LogP4.78
Rot. Bonds2

About 7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 107959950) has the molecular formula C15H11Br2NO2S and a molecular weight of 429.13 g/mol. Its IUPAC name is 7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID107959950
Molecular FormulaC15H11Br2NO2S
Molecular Weight429.13 g/mol
Exact Mass426.89
IUPAC Name7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(C(=O)c3cc(Br)sc3Br)ccc2N1
InChIInChI=1S/C15H11Br2NO2S/c16-12-7-10(15(17)21-12)14(20)9-4-5-11-8(6-9)2-1-3-13(19)18-11/h4-7H,1-3H2,(H,18,19)
InChIKeyPBSRREYHNUSBSF-UHFFFAOYSA-N
XLogP4.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 107959950) is 7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(C(=O)c3cc(Br)sc3Br)ccc2N1.
What is the InChIKey of 7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is PBSRREYHNUSBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO2S/c16-12-7-10(15(17)21-12)14(20)9-4-5-11-8(6-9)2-1-3-13(19)18-11/h4-7H,1-3H2,(H,18,19).
What are the key properties of 7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 429.13 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dibromothiophene-3-carbonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 107959950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).