3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C24H20F3N3O3S — CID 1006299

IUPAC3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N)c1
InChIInChI=1S/C24H20F3N3O3S/c1-32-15-8-9-18(33-2)17(12-15)30-22(31)21-20(28)19-16(24(25,26)27)11-14(29-23(19)34-21)10-13-6-4-3-5-7-13/h3-9,11-12H,10,28H2,1-2H3,(H,30,31)
InChIKeyPNFXOEZYXJHMGN-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.76
Rot. Bonds6

About 3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1006299) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is 3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID1006299
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC Name3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N)c1
InChIInChI=1S/C24H20F3N3O3S/c1-32-15-8-9-18(33-2)17(12-15)30-22(31)21-20(28)19-16(24(25,26)27)11-14(29-23(19)34-21)10-13-6-4-3-5-7-13/h3-9,11-12H,10,28H2,1-2H3,(H,30,31)
InChIKeyPNFXOEZYXJHMGN-UHFFFAOYSA-N
XLogP5.76
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 1006299) is 3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(OC)c(NC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N)c1.
What is the InChIKey of 3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is PNFXOEZYXJHMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c1-32-15-8-9-18(33-2)17(12-15)30-22(31)21-20(28)19-16(24(25,26)27)11-14(29-23(19)34-21)10-13-6-4-3-5-7-13/h3-9,11-12H,10,28H2,1-2H3,(H,30,31).
What are the key properties of 3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-benzyl-N-(2,5-dimethoxyphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1006299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).