3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione

C16H10O2S3 — CID 155694528

IUPAC3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCc1ccc(-c2sc(C)c3c2C(=O)c2cscc2C3=O)s1
InChIInChI=1S/C16H10O2S3/c1-7-3-4-11(20-7)16-13-12(8(2)21-16)14(17)9-5-19-6-10(9)15(13)18/h3-6H,1-2H3
InChIKeyCXXDSQFOQVEKNQ-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.93
Rot. Bonds1

About 3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione

3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 155694528) has the molecular formula C16H10O2S3 and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

Compound Name3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
PubChem CID155694528
Molecular FormulaC16H10O2S3
Molecular Weight330.45 g/mol
Exact Mass329.98
IUPAC Name3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCc1ccc(-c2sc(C)c3c2C(=O)c2cscc2C3=O)s1
InChIInChI=1S/C16H10O2S3/c1-7-3-4-11(20-7)16-13-12(8(2)21-16)14(17)9-5-19-6-10(9)15(13)18/h3-6H,1-2H3
InChIKeyCXXDSQFOQVEKNQ-UHFFFAOYSA-N
XLogP4.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione
CID 118422573
1-methyl-3-(5-methylthiophen-2-yl)-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 71273443
ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
3-(5-methylthiophen-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135624303
4-(5-methylthiophen-2-yl)-3H-1,3-thiazol-2-one
CID 43286802
12,14-dimethyl-4-(5-methylthiophen-2-yl)-3,13-dithiahexacyclo[8.8.2.02,6.07,19.011,15.016,20]icosa-1(18),2(6),4,7(19),8,10(20),11,14,16-nonaene
CID 58106450
5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4963645
5,7-bis(5-methylthiophen-2-yl)-2,3-diphenylthieno[3,4-b]pyrazine
CID 59779487
4-(5-methylthiophen-2-yl)-1H-pyrimidin-6-one
CID 136769371
2-methyl-5-[5-[5-[(E)-prop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 166512368
trimethyl-[2-(5-methylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)-4-trimethylsilylthiophen-2-yl]thiophen-3-yl]silane
CID 139117758
2,5-dimethyl-4-(5-methylthiophen-2-yl)-1H-pyrazol-3-one
CID 165451140

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione?
The IUPAC name of 3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione (CID 155694528) is 3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione.
What is the SMILES notation for 3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione?
The canonical SMILES for 3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione is Cc1ccc(-c2sc(C)c3c2C(=O)c2cscc2C3=O)s1.
What is the InChIKey of 3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione?
The InChIKey is CXXDSQFOQVEKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O2S3/c1-7-3-4-11(20-7)16-13-12(8(2)21-16)14(17)9-5-19-6-10(9)15(13)18/h3-6H,1-2H3.
What are the key properties of 3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione?
3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 330.45 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 155694528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).