3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione

C18H11BrO2S — CID 154732722

IUPAC3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione
SMILESO=C1C(=O)C(Cc2cc3ccccc3s2)c2c(Br)cccc21
InChIInChI=1S/C18H11BrO2S/c19-14-6-3-5-12-16(14)13(18(21)17(12)20)9-11-8-10-4-1-2-7-15(10)22-11/h1-8,13H,9H2
InChIKeyXDCJGGHIPOQMLF-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.76
Rot. Bonds2

About 3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione

3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione (PubChem CID 154732722) has the molecular formula C18H11BrO2S and a molecular weight of 371.26 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione.

Molecular Properties

Compound Name3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione
PubChem CID154732722
Molecular FormulaC18H11BrO2S
Molecular Weight371.26 g/mol
Exact Mass369.97
IUPAC Name3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione
SMILESO=C1C(=O)C(Cc2cc3ccccc3s2)c2c(Br)cccc21
InChIInChI=1S/C18H11BrO2S/c19-14-6-3-5-12-16(14)13(18(21)17(12)20)9-11-8-10-4-1-2-7-15(10)22-11/h1-8,13H,9H2
InChIKeyXDCJGGHIPOQMLF-UHFFFAOYSA-N
XLogP4.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzothiophen-2-ylmethyl)-6-fluoro-3H-indene-1,2-dione
CID 154732723
3-(1-benzothiophen-2-ylmethyl)-6-iodo-3H-indene-1,2-dione
CID 154732724
Methanone, (3-bromophenyl)-2-dibenzothienyl-
CID 3062521
2-Benzoyl-8-bromobenzo[f][1]benzothiole-4,9-dione
CID 127038231
(3-Bromophenyl)-(2-phenyl-1-benzothiophen-3-yl)methanone
CID 178320758
(5-Bromo-1-benzothiophen-2-yl)-phenylmethanone
CID 132487017
Benzo[b]thiophen-2-yl-(5-bromo-2,4-difluorophenyl)methanone
CID 22260723
1-(3-Bromo-1-benzothiophen-2-yl)-3-(4-fluorophenyl)propan-1-one
CID 58057300
3-Bromophenyl 6-fluorobenzo[b]thiophen-2-yl ketone
CID 66608788
1-Benzothiophen-2-yl-(5-bromo-2-fluorophenyl)methanone
CID 115784586
2-(3-Bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one
CID 142779027
(1S,2R)-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbaldehyde
CID 101375199

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione?
The IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione (CID 154732722) is 3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione.
What is the SMILES notation for 3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione?
The canonical SMILES for 3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione is O=C1C(=O)C(Cc2cc3ccccc3s2)c2c(Br)cccc21.
What is the InChIKey of 3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione?
The InChIKey is XDCJGGHIPOQMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrO2S/c19-14-6-3-5-12-16(14)13(18(21)17(12)20)9-11-8-10-4-1-2-7-15(10)22-11/h1-8,13H,9H2.
What are the key properties of 3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione?
3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione has a molecular weight of 371.26 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-ylmethyl)-4-bromo-3H-indene-1,2-dione is sourced from PubChem (CID 154732722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).