2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione

C26H20O2S2 — CID 11144430

IUPAC2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(c2c(C)sc3ccccc23)=C(c2c(C)sc3ccccc23)C1=O
InChIInChI=1S/C26H20O2S2/c1-13-14(2)26(28)24(22-16(4)30-20-12-8-6-10-18(20)22)23(25(13)27)21-15(3)29-19-11-7-5-9-17(19)21/h5-12H,1-4H3
InChIKeyOXPJOUOAQICOIY-UHFFFAOYSA-N
MW428.58 g/mol
LogP7.13
Rot. Bonds2

About 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione

2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11144430) has the molecular formula C26H20O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID11144430
Molecular FormulaC26H20O2S2
Molecular Weight428.58 g/mol
Exact Mass428.09
IUPAC Name2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(c2c(C)sc3ccccc23)=C(c2c(C)sc3ccccc23)C1=O
InChIInChI=1S/C26H20O2S2/c1-13-14(2)26(28)24(22-16(4)30-20-12-8-6-10-18(20)22)23(25(13)27)21-15(3)29-19-11-7-5-9-17(19)21/h5-12H,1-4H3
InChIKeyOXPJOUOAQICOIY-UHFFFAOYSA-N
XLogP7.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

5-bromo-2,3-bis(2-methyl-1-benzothiophen-3-yl)cyclopent-2-en-1-one
CID 71484784
2-methyl-3-[2-(2-methyl-1-benzothiophen-3-yl)cyclohexen-1-yl]-1-benzothiophene
CID 11143270
10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
CID 10615659
3-(2-bromophenyl)-2-methyl-1-benzothiophene
CID 147947842
3-bromo-2-methylthiochromen-4-one
CID 119090270
2-methyl-1-benzothiophene-3-carbaldehyde
CID 3775467
N,N,2-trimethyl-1-benzothiophene-3-sulfonamide
CID 71973602
15-methyl-14-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
CID 141177162
2-(2-methyl-1-benzothiophen-3-yl)-4-nitrosopyridine
CID 129041879
1,2-dimethylindeno[1,2-b][1]benzothiol-10-one
CID 168866784
2-methyl-3-phenylthieno[3,2-c]thiochromen-4-one
CID 16750743
bis(dibenzothiophene);ethane
CID 143921746

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 11144430) is 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(c2c(C)sc3ccccc23)=C(c2c(C)sc3ccccc23)C1=O.
What is the InChIKey of 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OXPJOUOAQICOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O2S2/c1-13-14(2)26(28)24(22-16(4)30-20-12-8-6-10-18(20)22)23(25(13)27)21-15(3)29-19-11-7-5-9-17(19)21/h5-12H,1-4H3.
What are the key properties of 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 428.58 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5,6-bis(2-methyl-1-benzothiophen-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11144430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).