2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione

C17H11BrO3S — CID 1471805

IUPAC2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2sccc2Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11BrO3S/c1-9-12(8-14(19)17-13(18)6-7-22-17)16(21)11-5-3-2-4-10(11)15(9)20/h2-7H,8H2,1H3
InChIKeyPDFKFXFZHYHCIS-UHFFFAOYSA-N
MW375.24 g/mol
LogP4.48
Rot. Bonds3

About 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione

2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione (PubChem CID 1471805) has the molecular formula C17H11BrO3S and a molecular weight of 375.24 g/mol. Its IUPAC name is 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione
PubChem CID1471805
Molecular FormulaC17H11BrO3S
Molecular Weight375.24 g/mol
Exact Mass373.96
IUPAC Name2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2sccc2Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11BrO3S/c1-9-12(8-14(19)17-13(18)6-7-22-17)16(21)11-5-3-2-4-10(11)15(9)20/h2-7H,8H2,1H3
InChIKeyPDFKFXFZHYHCIS-UHFFFAOYSA-N
XLogP4.48
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-Benzoylthiophene
CID 67262
2-Phenyl-1-(2-thienyl)ethanone
CID 687090
2-(2-Thienylidene)-1-tetralone
CID 1810453
(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2374619
(2E)-1-(4-bromophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
CID 5285183
(5-Bromo-2-thienyl)phenylmethanone
CID 298604
9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one
CID 768492
Thiophen-2-yl-[2-(thiophen-2-ylmethyl)phenyl]methanone
CID 264380
2-[(3-Methyl-2-thiophenyl)methylidene]indene-1,3-dione
CID 720545
2-Methyl-3-(2-oxo-2-(thienyl)ethyl)naphthoquinone
CID 1471804
Methanone, 2,3-thienediylbis(phenyl-
CID 315627
10-(2-Oxo-2-thiophen-2-ylethylidene)anthracen-9-one
CID 24815843

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione (CID 1471805) is 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione is CC1=C(CC(=O)c2sccc2Br)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
The InChIKey is PDFKFXFZHYHCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO3S/c1-9-12(8-14(19)17-13(18)6-7-22-17)16(21)11-5-3-2-4-10(11)15(9)20/h2-7H,8H2,1H3.
What are the key properties of 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione?
2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione has a molecular weight of 375.24 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 1471805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).