3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene

C14H11NO2S2 — CID 135037493

IUPAC3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene
SMILESCc1csc2sc(-c3ccc([N+](=O)[O-])cc3)c(C)c12
InChIInChI=1S/C14H11NO2S2/c1-8-7-18-14-12(8)9(2)13(19-14)10-3-5-11(6-4-10)15(16)17/h3-7H,1-2H3
InChIKeyJPHNGCVMIGFYMS-UHFFFAOYSA-N
MW289.38 g/mol
LogP5.15
Rot. Bonds2

About 3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene

3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene (PubChem CID 135037493) has the molecular formula C14H11NO2S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene.

Molecular Properties

Compound Name3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene
PubChem CID135037493
Molecular FormulaC14H11NO2S2
Molecular Weight289.38 g/mol
Exact Mass289.02
IUPAC Name3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene
SMILESCc1csc2sc(-c3ccc([N+](=O)[O-])cc3)c(C)c12
InChIInChI=1S/C14H11NO2S2/c1-8-7-18-14-12(8)9(2)13(19-14)10-3-5-11(6-4-10)15(16)17/h3-7H,1-2H3
InChIKeyJPHNGCVMIGFYMS-UHFFFAOYSA-N
XLogP5.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(4-nitrophenyl)thiophene
CID 86273277
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-(4-methoxyphenyl)-5,6-dimethyl-3-(4-nitrophenyl)-4,7-dihydro-2-benzothiophene
CID 14668878
4,5-dimethyl-3-(4-nitrophenyl)thiophen-2-amine
CID 82366104
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
[2-(4-aminophenyl)-4-methoxy-3-methyl-1-benzothiophen-7-yl]methanol;(2-bromo-4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;(4-methoxy-3-methyl-1-benzothiophen-7-yl)methanol;[4-methoxy-3-methyl-2-(4-nitrophenyl)-1-benzothiophen-7-yl]methanol;(4-methoxy-2-sulfanylphenyl)methanol
CID 158747819
4,7-dimethyl-2-(4-nitrophenyl)-5,6-dihydro-1,3-benzothiazole
CID 142318792
2,5-dimethyl-4-(4-nitrophenyl)-1,3-thiazole
CID 67621456
[2-(4-nitrophenyl)thiophen-3-yl]methanol
CID 134838391
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene?
The IUPAC name of 3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene (CID 135037493) is 3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene.
What is the SMILES notation for 3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene?
The canonical SMILES for 3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene is Cc1csc2sc(-c3ccc([N+](=O)[O-])cc3)c(C)c12.
What is the InChIKey of 3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene?
The InChIKey is JPHNGCVMIGFYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S2/c1-8-7-18-14-12(8)9(2)13(19-14)10-3-5-11(6-4-10)15(16)17/h3-7H,1-2H3.
What are the key properties of 3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene?
3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene has a molecular weight of 289.38 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(4-nitrophenyl)thieno[2,3-b]thiophene is sourced from PubChem (CID 135037493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).