2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione

C20H12O2S4 — CID 118422573

IUPAC2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione
SMILESCc1ccc(-c2cc3c(s2)C(=O)C(=O)c2sc(-c4ccc(C)s4)cc2-3)s1
InChIInChI=1S/C20H12O2S4/c1-9-3-5-13(23-9)15-7-11-12-8-16(14-6-4-10(2)24-14)26-20(12)18(22)17(21)19(11)25-15/h3-8H,1-2H3
InChIKeyROQHSAPIXKGLPN-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.93
Rot. Bonds2

About 2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione

2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione (PubChem CID 118422573) has the molecular formula C20H12O2S4 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione.

Molecular Properties

Compound Name2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione
PubChem CID118422573
Molecular FormulaC20H12O2S4
Molecular Weight412.58 g/mol
Exact Mass411.97
IUPAC Name2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione
SMILESCc1ccc(-c2cc3c(s2)C(=O)C(=O)c2sc(-c4ccc(C)s4)cc2-3)s1
InChIInChI=1S/C20H12O2S4/c1-9-3-5-13(23-9)15-7-11-12-8-16(14-6-4-10(2)24-14)26-20(12)18(22)17(21)19(11)25-15/h3-8H,1-2H3
InChIKeyROQHSAPIXKGLPN-UHFFFAOYSA-N
XLogP6.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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
ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014682
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene;ethane
CID 161142248
6,15-bis[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
CID 58224324
trimethyl-[2-(5-methylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)-4-trimethylsilylthiophen-2-yl]thiophen-3-yl]silane
CID 139117758
7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 144714716
4,7-bis[5-[3-methyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164763916
3-methyl-1-(5-methylthiophen-2-yl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 155694528
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
2-methyl-5-[5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]naphthalen-1-yl]thiophen-2-yl]thiophene
CID 102203513
5-[5-[9,9,18,18-tetramethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]thiophen-2-amine
CID 143844034

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione?
The IUPAC name of 2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione (CID 118422573) is 2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione.
What is the SMILES notation for 2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione?
The canonical SMILES for 2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione is Cc1ccc(-c2cc3c(s2)C(=O)C(=O)c2sc(-c4ccc(C)s4)cc2-3)s1.
What is the InChIKey of 2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione?
The InChIKey is ROQHSAPIXKGLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O2S4/c1-9-3-5-13(23-9)15-7-11-12-8-16(14-6-4-10(2)24-14)26-20(12)18(22)17(21)19(11)25-15/h3-8H,1-2H3.
What are the key properties of 2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione?
2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione has a molecular weight of 412.58 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(5-methylthiophen-2-yl)thieno[3,2-e][1]benzothiole-4,5-dione is sourced from PubChem (CID 118422573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).