6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene

C17H14FNO3S — CID 46946965

IUPAC6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1
InChIInChI=1S/C17H14FNO3S/c18-8-1-9-22-15-7-4-13-10-16(23-17(13)11-15)12-2-5-14(6-3-12)19(20)21/h2-7,10-11H,1,8-9H2
InChIKeyCUGMUJGALPXKCM-UHFFFAOYSA-N
MW331.37 g/mol
LogP5.21
Rot. Bonds6

About 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene

6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene (PubChem CID 46946965) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene.

Molecular Properties

Compound Name6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene
PubChem CID46946965
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1
InChIInChI=1S/C17H14FNO3S/c18-8-1-9-22-15-7-4-13-10-16(23-17(13)11-15)12-2-5-14(6-3-12)19(20)21/h2-7,10-11H,1,8-9H2
InChIKeyCUGMUJGALPXKCM-UHFFFAOYSA-N
XLogP5.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.37
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-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

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene?
The IUPAC name of 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene (CID 46946965) is 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene.
What is the SMILES notation for 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene?
The canonical SMILES for 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene is O=[N+]([O-])c1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1.
What is the InChIKey of 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene?
The InChIKey is CUGMUJGALPXKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3S/c18-8-1-9-22-15-7-4-13-10-16(23-17(13)11-15)12-2-5-14(6-3-12)19(20)21/h2-7,10-11H,1,8-9H2.
What are the key properties of 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene?
6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene has a molecular weight of 331.37 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoropropoxy)-2-(4-nitrophenyl)-1-benzothiophene is sourced from PubChem (CID 46946965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).