4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid

C20H12F3N3O3S2 — CID 54579808

IUPAC4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid
SMILESNc1c(C(=O)Nc2ccc(C(=O)O)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H12F3N3O3S2/c21-20(22,23)11-8-12(13-2-1-7-30-13)26-18-14(11)15(24)16(31-18)17(27)25-10-5-3-9(4-6-10)19(28)29/h1-8H,24H2,(H,25,27)(H,28,29)
InChIKeyXRHLSNBGCZFMGH-UHFFFAOYSA-N
MW463.46 g/mol
LogP5.58
Rot. Bonds4

About 4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid

4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid (PubChem CID 54579808) has the molecular formula C20H12F3N3O3S2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid
PubChem CID54579808
Molecular FormulaC20H12F3N3O3S2
Molecular Weight463.46 g/mol
Exact Mass463.03
IUPAC Name4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid
SMILESNc1c(C(=O)Nc2ccc(C(=O)O)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C20H12F3N3O3S2/c21-20(22,23)11-8-12(13-2-1-7-30-13)26-18-14(11)15(24)16(31-18)17(27)25-10-5-3-9(4-6-10)19(28)29/h1-8H,24H2,(H,25,27)(H,28,29)
InChIKeyXRHLSNBGCZFMGH-UHFFFAOYSA-N
XLogP5.58
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid (CID 54579808) is 4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid is Nc1c(C(=O)Nc2ccc(C(=O)O)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid?
The InChIKey is XRHLSNBGCZFMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O3S2/c21-20(22,23)11-8-12(13-2-1-7-30-13)26-18-14(11)15(24)16(31-18)17(27)25-10-5-3-9(4-6-10)19(28)29/h1-8H,24H2,(H,25,27)(H,28,29).
What are the key properties of 4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid?
4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid has a molecular weight of 463.46 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 54579808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).