4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one

C11H12N2O4S — CID 54705225

IUPAC4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one
SMILESCCCCn1c(=O)c([N+](=O)[O-])c(O)c2sccc21
InChIInChI=1S/C11H12N2O4S/c1-2-3-5-12-7-4-6-18-10(7)9(14)8(11(12)15)13(16)17/h4,6,14H,2-3,5H2,1H3
InChIKeyOVBRKROPAAYKOG-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.48
Rot. Bonds4

About 4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one

4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one (PubChem CID 54705225) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one
PubChem CID54705225
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one
SMILESCCCCn1c(=O)c([N+](=O)[O-])c(O)c2sccc21
InChIInChI=1S/C11H12N2O4S/c1-2-3-5-12-7-4-6-18-10(7)9(14)8(11(12)15)13(16)17/h4,6,14H,2-3,5H2,1H3
InChIKeyOVBRKROPAAYKOG-UHFFFAOYSA-N
XLogP2.48
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-Ethyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one
CID 54705224
7-Hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one
CID 54705227
7-Hydroxy-6-nitro-4-propan-2-ylthieno[3,2-b]pyridin-5-one
CID 54705229
7-Hydroxy-4-methyl-6-nitrothieno[3,2-b]pyridin-5-one
CID 54714003
7-Hydroxy-6-nitro-4-propylthieno[3,2-b]pyridin-5-one
CID 57092429
7-hydroxy-6-nitro-4H-thieno[3,2-b]pyridin-5-one
CID 88063653
7-hydroxy-6-(pentan-3-ylamino)-4H-thieno[3,2-b]pyridin-5-one
CID 90948537
7-Hydroxy-4-methylthieno[3,2-b]pyridin-5(4H)-one
CID 135366958
4-Ethyl-7-hydroxythieno[3,2-b]pyridin-5-one
CID 139651687
N-[2-(dimethylamino)ethyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide
CID 54734350
N-ethyl-7-hydroxy-4-methoxy-5-oxothieno[3,2-b]pyridine-6-carboxamide
CID 144658134

Frequently Asked Questions

What is the IUPAC name of 4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one?
The IUPAC name of 4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one (CID 54705225) is 4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one?
The canonical SMILES for 4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one is CCCCn1c(=O)c([N+](=O)[O-])c(O)c2sccc21.
What is the InChIKey of 4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one?
The InChIKey is OVBRKROPAAYKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-2-3-5-12-7-4-6-18-10(7)9(14)8(11(12)15)13(16)17/h4,6,14H,2-3,5H2,1H3.
What are the key properties of 4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one?
4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one has a molecular weight of 268.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 54705225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).