3-ethoxy-5-nitro-1-benzothiophene

C10H9NO3S — CID 119081996

IUPAC3-ethoxy-5-nitro-1-benzothiophene
SMILESCCOc1csc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H9NO3S/c1-2-14-9-6-15-10-4-3-7(11(12)13)5-8(9)10/h3-6H,2H2,1H3
InChIKeyUVSGGZZSFIGWKV-UHFFFAOYSA-N
MW223.25 g/mol
LogP3.21
Rot. Bonds3

About 3-ethoxy-5-nitro-1-benzothiophene

3-ethoxy-5-nitro-1-benzothiophene (PubChem CID 119081996) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-ethoxy-5-nitro-1-benzothiophene.

Molecular Properties

Compound Name3-ethoxy-5-nitro-1-benzothiophene
PubChem CID119081996
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name3-ethoxy-5-nitro-1-benzothiophene
SMILESCCOc1csc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H9NO3S/c1-2-14-9-6-15-10-4-3-7(11(12)13)5-8(9)10/h3-6H,2H2,1H3
InChIKeyUVSGGZZSFIGWKV-UHFFFAOYSA-N
XLogP3.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 53.21
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'}

Analyze 3-ethoxy-5-nitro-1-benzothiophene 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

3-ethoxy-6-nitro-1-benzothiophene
CID 119081992
(5-nitro-1-benzothiophen-3-yl)methanol
CID 11790454
5-nitro-N-propan-2-yl-1-benzothiophen-3-amine
CID 121220407
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
4-(5-nitro-1-benzothiophen-3-yl)pyridine
CID 22462549
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
2-ethyl-5-nitro-1,2-benzothiazol-3-one
CID 21281700
4-ethoxy-2-(4-methoxyphenyl)-6-nitrochromenylium
CID 21177874

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-nitro-1-benzothiophene?
The IUPAC name of 3-ethoxy-5-nitro-1-benzothiophene (CID 119081996) is 3-ethoxy-5-nitro-1-benzothiophene.
What is the SMILES notation for 3-ethoxy-5-nitro-1-benzothiophene?
The canonical SMILES for 3-ethoxy-5-nitro-1-benzothiophene is CCOc1csc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-ethoxy-5-nitro-1-benzothiophene?
The InChIKey is UVSGGZZSFIGWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-2-14-9-6-15-10-4-3-7(11(12)13)5-8(9)10/h3-6H,2H2,1H3.
What are the key properties of 3-ethoxy-5-nitro-1-benzothiophene?
3-ethoxy-5-nitro-1-benzothiophene has a molecular weight of 223.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-nitro-1-benzothiophene is sourced from PubChem (CID 119081996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).