4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid

C14H9N3O4S — CID 44561823

IUPAC4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2sccc2c1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N3O4S/c18-14(19)11-7-15-13-10(4-5-22-13)12(11)16-8-2-1-3-9(6-8)17(20)21/h1-7H,(H,15,16)(H,18,19)
InChIKeyQPKLOECROMWGJR-UHFFFAOYSA-N
MW315.31 g/mol
LogP3.65
Rot. Bonds4

About 4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid

4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid (PubChem CID 44561823) has the molecular formula C14H9N3O4S and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid
PubChem CID44561823
Molecular FormulaC14H9N3O4S
Molecular Weight315.31 g/mol
Exact Mass315.03
IUPAC Name4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1cnc2sccc2c1Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N3O4S/c18-14(19)11-7-15-13-10(4-5-22-13)12(11)16-8-2-1-3-9(6-8)17(20)21/h1-7H,(H,15,16)(H,18,19)
InChIKeyQPKLOECROMWGJR-UHFFFAOYSA-N
XLogP3.65
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 53.65
H-Bond Donors ≤ 52
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

2-bromo-5-(3-nitroanilino)benzoic acid
CID 115296074
8-chloro-4-(3-chloro-4-fluoroanilino)-6-nitroquinoline-3-carboxylic acid
CID 39234429
3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481
4-amino-2-(3-nitrophenyl)thieno[3,2-c]pyridine-7-carboxylic acid
CID 91022180
1-N-(3-nitrophenyl)-3-N-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 58932505
3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 61147349
3-nitro-N-[2-(1,3-thiazol-2-yl)propan-2-yl]aniline
CID 114131355
2-(3-nitroanilino)pyridine-3-carboxamide
CID 901913
4-(3-iodoanilino)quinoline-3-carboxylic acid
CID 63538814
4-(3-bromoanilino)quinoline-3-carboxylic acid
CID 22466647
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
N-[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]pyridine-3-carboxamide
CID 2971157

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid (CID 44561823) is 4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid is O=C(O)c1cnc2sccc2c1Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is QPKLOECROMWGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4S/c18-14(19)11-7-15-13-10(4-5-22-13)12(11)16-8-2-1-3-9(6-8)17(20)21/h1-7H,(H,15,16)(H,18,19).
What are the key properties of 4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid?
4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 315.31 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitroanilino)thieno[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 44561823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).