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

C16H12O2S — CID 166154010

IUPAC2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione
SMILESCC1=C(Cc2cccs2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12O2S/c1-10-14(9-11-5-4-8-19-11)16(18)13-7-3-2-6-12(13)15(10)17/h2-8H,9H2,1H3
InChIKeyYFGFKGJIXPMNOA-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.69
Rot. Bonds2

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

2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione (PubChem CID 166154010) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione
PubChem CID166154010
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione
SMILESCC1=C(Cc2cccs2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H12O2S/c1-10-14(9-11-5-4-8-19-11)16(18)13-7-3-2-6-12(13)15(10)17/h2-8H,9H2,1H3
InChIKeyYFGFKGJIXPMNOA-UHFFFAOYSA-N
XLogP3.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
2-[(2-chloropyrimidin-5-yl)methyl]-3-methylnaphthalene-1,4-dione
CID 166154034
2-[(3-fluorophenyl)methyl]-3-methylnaphthalene-1,4-dione
CID 164945507
2-methyl-3-propylinden-1-one
CID 10465047
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2-methyl-3-phenacylnaphthalene-1,4-dione
CID 1473358
4-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
CID 82106448
2-hydroxy-5-methoxy-3-(thiophen-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 619544
2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
CID 155392104
2-methyl-5-(thiophen-2-ylmethyl)thiophene
CID 15537513
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
CID 3082405

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione (CID 166154010) is 2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione is CC1=C(Cc2cccs2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione?
The InChIKey is YFGFKGJIXPMNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-10-14(9-11-5-4-8-19-11)16(18)13-7-3-2-6-12(13)15(10)17/h2-8H,9H2,1H3.
What are the key properties of 2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione?
2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione has a molecular weight of 268.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione is sourced from PubChem (CID 166154010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).