8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

C15H11Br2NO2S — CID 107960163

IUPAC8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2ccc(C(=O)c3cc(Br)sc3Br)cc21
InChIInChI=1S/C15H11Br2NO2S/c16-12-7-11(14(17)21-12)13(19)9-4-3-8-2-1-5-18-15(20)10(8)6-9/h3-4,6-7H,1-2,5H2,(H,18,20)
InChIKeyYUAZSFIDNLPFCB-UHFFFAOYSA-N
MW429.13 g/mol
LogP4.18
Rot. Bonds2

About 8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one

8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (PubChem CID 107960163) has the molecular formula C15H11Br2NO2S and a molecular weight of 429.13 g/mol. Its IUPAC name is 8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.

Molecular Properties

Compound Name8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
PubChem CID107960163
Molecular FormulaC15H11Br2NO2S
Molecular Weight429.13 g/mol
Exact Mass426.89
IUPAC Name8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one
SMILESO=C1NCCCc2ccc(C(=O)c3cc(Br)sc3Br)cc21
InChIInChI=1S/C15H11Br2NO2S/c16-12-7-11(14(17)21-12)13(19)9-4-3-8-2-1-5-18-15(20)10(8)6-9/h3-4,6-7H,1-2,5H2,(H,18,20)
InChIKeyYUAZSFIDNLPFCB-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The IUPAC name of 8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one (CID 107960163) is 8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one.
What is the SMILES notation for 8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The canonical SMILES for 8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is O=C1NCCCc2ccc(C(=O)c3cc(Br)sc3Br)cc21.
What is the InChIKey of 8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
The InChIKey is YUAZSFIDNLPFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO2S/c16-12-7-11(14(17)21-12)13(19)9-4-3-8-2-1-5-18-15(20)10(8)6-9/h3-4,6-7H,1-2,5H2,(H,18,20).
What are the key properties of 8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one?
8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one has a molecular weight of 429.13 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dibromothiophene-3-carbonyl)-2,3,4,5-tetrahydro-2-benzazepin-1-one is sourced from PubChem (CID 107960163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).