2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione

C18H14O3S — CID 162658724

IUPAC2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2sccc2C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14O3S/c1-10-7-8-22-18(10)15(19)9-14-11(2)16(20)12-5-3-4-6-13(12)17(14)21/h3-8H,9H2,1-2H3
InChIKeyGTDUZUJRCJPOHY-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.03
Rot. Bonds3

About 2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione

2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione (PubChem CID 162658724) has the molecular formula C18H14O3S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione
PubChem CID162658724
Molecular FormulaC18H14O3S
Molecular Weight310.37 g/mol
Exact Mass310.07
IUPAC Name2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione
SMILESCC1=C(CC(=O)c2sccc2C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14O3S/c1-10-7-8-22-18(10)15(19)9-14-11(2)16(20)12-5-3-4-6-13(12)17(14)21/h3-8H,9H2,1-2H3
InChIKeyGTDUZUJRCJPOHY-UHFFFAOYSA-N
XLogP4.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.03
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-methyl-3-phenacylnaphthalene-1,4-dione
CID 1473358
2-(2-bromophenyl)-1-(3-methylthiophen-2-yl)ethanone
CID 79992159
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659
2-(furan-2-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 115795536
1-(3-methylthiophen-2-yl)-2-(1,3-thiazol-5-yl)ethanone
CID 115795942
2-methyl-3-(thiophen-2-ylmethyl)naphthalene-1,4-dione
CID 166154010
2-(4-aminophenyl)-1-(3-methylthiophen-2-yl)ethanone
CID 116549460
methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
CID 10979501
2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
CID 155412099
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860
3-amino-1-(3-methylthiophen-2-yl)hexan-1-one
CID 116607807
3-methyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 114968690

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione (CID 162658724) is 2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione is CC1=C(CC(=O)c2sccc2C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione?
The InChIKey is GTDUZUJRCJPOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3S/c1-10-7-8-22-18(10)15(19)9-14-11(2)16(20)12-5-3-4-6-13(12)17(14)21/h3-8H,9H2,1-2H3.
What are the key properties of 2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione?
2-methyl-3-[2-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione has a molecular weight of 310.37 g/mol, XLogP of 4.03, 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-(3-methylthiophen-2-yl)-2-oxoethyl]naphthalene-1,4-dione is sourced from PubChem (CID 162658724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).