1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione

C12H12BrNO3S — CID 62024709

IUPAC1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione
SMILESO=C(CN1C(=O)CCCCC1=O)c1sccc1Br
InChIInChI=1S/C12H12BrNO3S/c13-8-5-6-18-12(8)9(15)7-14-10(16)3-1-2-4-11(14)17/h5-6H,1-4,7H2
InChIKeyLKWOTVMODQNZGP-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.62
Rot. Bonds3

About 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione

1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione (PubChem CID 62024709) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione
PubChem CID62024709
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione
SMILESO=C(CN1C(=O)CCCCC1=O)c1sccc1Br
InChIInChI=1S/C12H12BrNO3S/c13-8-5-6-18-12(8)9(15)7-14-10(16)3-1-2-4-11(14)17/h5-6H,1-4,7H2
InChIKeyLKWOTVMODQNZGP-UHFFFAOYSA-N
XLogP2.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione (CID 62024709) is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione is O=C(CN1C(=O)CCCCC1=O)c1sccc1Br.
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione?
The InChIKey is LKWOTVMODQNZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-8-5-6-18-12(8)9(15)7-14-10(16)3-1-2-4-11(14)17/h5-6H,1-4,7H2.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione?
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione has a molecular weight of 330.20 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]azepane-2,7-dione is sourced from PubChem (CID 62024709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).