3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium

C7H3N3O5S — CID 14612052

IUPAC3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])c2c([N+](=O)[O-])csc12
InChIInChI=1S/C7H3N3O5S/c11-8-2-1-4(9(12)13)7-6(8)5(3-16-7)10(14)15/h1-3H
InChIKeyRLEWXSKPYFHGOP-UHFFFAOYSA-N
MW241.18 g/mol
LogP1.35
Rot. Bonds2

About 3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium

3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium (PubChem CID 14612052) has the molecular formula C7H3N3O5S and a molecular weight of 241.18 g/mol. Its IUPAC name is 3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium.

Molecular Properties

Compound Name3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium
PubChem CID14612052
Molecular FormulaC7H3N3O5S
Molecular Weight241.18 g/mol
Exact Mass240.98
IUPAC Name3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium
SMILESO=[N+]([O-])c1cc[n+]([O-])c2c([N+](=O)[O-])csc12
InChIInChI=1S/C7H3N3O5S/c11-8-2-1-4(9(12)13)7-6(8)5(3-16-7)10(14)15/h1-3H
InChIKeyRLEWXSKPYFHGOP-UHFFFAOYSA-N
XLogP1.35
TPSA113.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-nitro-7-oxido-3H-pyrrolo[2,3-b]pyridin-7-ium
CID 159986800
6-fluoro-3-nitro-1-benzothiophene-7-thiol
CID 131124429
(7-nitro-1-benzothiophen-3-yl)methanamine
CID 119082910
N,N-diethyl-7-nitro-1-benzothiophen-3-amine
CID 91737306
3-bromo-4-nitro-1-oxidopyridin-1-ium
CID 548521
2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanone
CID 176906453
2,2,2-trifluoro-1-(7-nitro-1-benzothiophen-3-yl)ethanol
CID 171478833
8-iodo-5-nitro-1-oxidoquinolin-1-ium
CID 125496158
2-bromo-3-methoxy-4-nitro-1-oxidopyridin-1-ium
CID 119098656
6-iodo-3-nitro-1-benzothiophene-7-thiol
CID 130789064
3-fluoro-N,N,2-trimethyl-4-nitroaniline
CID 130865181
7-amino-4-nitro-1-benzothiophene-3-thiol
CID 130816718

Frequently Asked Questions

What is the IUPAC name of 3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium?
The IUPAC name of 3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium (CID 14612052) is 3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium.
What is the SMILES notation for 3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium?
The canonical SMILES for 3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium is O=[N+]([O-])c1cc[n+]([O-])c2c([N+](=O)[O-])csc12.
What is the InChIKey of 3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium?
The InChIKey is RLEWXSKPYFHGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O5S/c11-8-2-1-4(9(12)13)7-6(8)5(3-16-7)10(14)15/h1-3H.
What are the key properties of 3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium?
3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium has a molecular weight of 241.18 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dinitro-4-oxidothieno[3,2-b]pyridin-4-ium is sourced from PubChem (CID 14612052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).