2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione

C17H12O3S — CID 1471804

IUPAC2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2cccs2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12O3S/c1-10-13(9-14(18)15-7-4-8-21-15)17(20)12-6-3-2-5-11(12)16(10)19/h2-8H,9H2,1H3
InChIKeyGVELRLRVXCMVJD-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.72
Rot. Bonds3

About 2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione

2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione (PubChem CID 1471804) has the molecular formula C17H12O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione
PubChem CID1471804
Molecular FormulaC17H12O3S
Molecular Weight296.35 g/mol
Exact Mass296.05
IUPAC Name2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2cccs2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12O3S/c1-10-13(9-14(18)15-7-4-8-21-15)17(20)12-6-3-2-5-11(12)16(10)19/h2-8H,9H2,1H3
InChIKeyGVELRLRVXCMVJD-UHFFFAOYSA-N
XLogP3.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione (CID 1471804) is 2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione is CC1=C(CC(=O)c2cccs2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione?
The InChIKey is GVELRLRVXCMVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3S/c1-10-13(9-14(18)15-7-4-8-21-15)17(20)12-6-3-2-5-11(12)16(10)19/h2-8H,9H2,1H3.
What are the key properties of 2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione?
2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione has a molecular weight of 296.35 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-oxo-2-thiophen-2-ylethyl)naphthalene-1,4-dione is sourced from PubChem (CID 1471804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).