3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C19H11F3N4O3S2 — CID 2941536

IUPAC3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H11F3N4O3S2/c20-19(21,22)11-8-12(13-2-1-7-30-13)25-18-14(11)15(23)16(31-18)17(27)24-9-3-5-10(6-4-9)26(28)29/h1-8H,23H2,(H,24,27)
InChIKeyXLSHXDGAXBLWEJ-UHFFFAOYSA-N
MW464.45 g/mol
LogP5.79
Rot. Bonds4

About 3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 2941536) has the molecular formula C19H11F3N4O3S2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID2941536
Molecular FormulaC19H11F3N4O3S2
Molecular Weight464.45 g/mol
Exact Mass464.02
IUPAC Name3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C19H11F3N4O3S2/c20-19(21,22)11-8-12(13-2-1-7-30-13)25-18-14(11)15(23)16(31-18)17(27)24-9-3-5-10(6-4-9)26(28)29/h1-8H,23H2,(H,24,27)
InChIKeyXLSHXDGAXBLWEJ-UHFFFAOYSA-N
XLogP5.79
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.45
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 2941536) is 3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is XLSHXDGAXBLWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O3S2/c20-19(21,22)11-8-12(13-2-1-7-30-13)25-18-14(11)15(23)16(31-18)17(27)24-9-3-5-10(6-4-9)26(28)29/h1-8H,23H2,(H,24,27).
What are the key properties of 3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-nitrophenyl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 2941536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).