7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one

C11H12N2O4S — CID 54705227

IUPAC7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one
SMILESCC(C)Cn1c(=O)c([N+](=O)[O-])c(O)c2sccc21
InChIInChI=1S/C11H12N2O4S/c1-6(2)5-12-7-3-4-18-10(7)9(14)8(11(12)15)13(16)17/h3-4,6,14H,5H2,1-2H3
InChIKeyNHGJCFRMFYGBHY-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.33
Rot. Bonds3

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

7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one (PubChem CID 54705227) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one
PubChem CID54705227
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one
SMILESCC(C)Cn1c(=O)c([N+](=O)[O-])c(O)c2sccc21
InChIInChI=1S/C11H12N2O4S/c1-6(2)5-12-7-3-4-18-10(7)9(14)8(11(12)15)13(16)17/h3-4,6,14H,5H2,1-2H3
InChIKeyNHGJCFRMFYGBHY-UHFFFAOYSA-N
XLogP2.33
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.33
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
4-Butyl-7-hydroxy-6-nitrothieno[3,2-b]pyridin-5-one
CID 54705225
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-4-methyl-5-oxothieno[3,2-b]pyridine-6-carboxamide
CID 68029332
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
7-Hydroxy-4-methyl-5-oxothieno[3,2-b]pyridine-6-carbonitrile
CID 164596407
N-[2-(dimethylamino)ethyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxamide
CID 54734350

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one (CID 54705227) is 7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one is CC(C)Cn1c(=O)c([N+](=O)[O-])c(O)c2sccc21.
What is the InChIKey of 7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one?
The InChIKey is NHGJCFRMFYGBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-6(2)5-12-7-3-4-18-10(7)9(14)8(11(12)15)13(16)17/h3-4,6,14H,5H2,1-2H3.
What are the key properties of 7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one?
7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one has a molecular weight of 268.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-(2-methylpropyl)-6-nitrothieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 54705227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).