2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol

C14H11NO3S2 — CID 80740313

IUPAC2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol
SMILESO=[N+]([O-])c1ccccc1CC(O)c1cc2sccc2s1
InChIInChI=1S/C14H11NO3S2/c16-11(13-8-14-12(20-13)5-6-19-14)7-9-3-1-2-4-10(9)15(17)18/h1-6,8,11,16H,7H2
InChIKeyMJLOPHOUGOZQDV-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.15
Rot. Bonds4

About 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol

2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol (PubChem CID 80740313) has the molecular formula C14H11NO3S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol.

Molecular Properties

Compound Name2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol
PubChem CID80740313
Molecular FormulaC14H11NO3S2
Molecular Weight305.38 g/mol
Exact Mass305.02
IUPAC Name2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol
SMILESO=[N+]([O-])c1ccccc1CC(O)c1cc2sccc2s1
InChIInChI=1S/C14H11NO3S2/c16-11(13-8-14-12(20-13)5-6-19-14)7-9-3-1-2-4-10(9)15(17)18/h1-6,8,11,16H,7H2
InChIKeyMJLOPHOUGOZQDV-UHFFFAOYSA-N
XLogP4.15
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dichlorophenyl)-2-(2-nitrophenyl)ethanol
CID 63017856
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-thieno[3,2-b]thiophen-5-ylethanol
CID 115826177
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(5-chloro-2-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 82890343
1-(5-fluoro-2-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 63049499
1-(2-bromofuran-3-yl)-2-(2-nitrophenyl)ethanol
CID 106855965
1-(2-bromo-3-methylphenyl)-2-(2-nitrophenyl)ethanol
CID 107983827
1-(4-chloro-2-methoxyphenyl)-2-(2-nitrophenyl)ethanol
CID 63017859
(2-nitrophenyl)methanol
CID 11923
2-amino-3-(2-nitrophenyl)propanamide
CID 64990482
(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
CID 6992717

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol?
The IUPAC name of 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol (CID 80740313) is 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol.
What is the SMILES notation for 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol?
The canonical SMILES for 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol is O=[N+]([O-])c1ccccc1CC(O)c1cc2sccc2s1.
What is the InChIKey of 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol?
The InChIKey is MJLOPHOUGOZQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S2/c16-11(13-8-14-12(20-13)5-6-19-14)7-9-3-1-2-4-10(9)15(17)18/h1-6,8,11,16H,7H2.
What are the key properties of 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol?
2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol has a molecular weight of 305.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-1-thieno[3,2-b]thiophen-5-ylethanol is sourced from PubChem (CID 80740313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).