3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide

C23H18F3N3O2S — CID 87048225

IUPAC3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(-c2nc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N)c3cc2C)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-12-3-5-14(6-4-12)19-13(2)11-17-18(27)20(32-22(17)29-19)21(30)28-15-7-9-16(10-8-15)31-23(24,25)26/h3-11H,27H2,1-2H3,(H,28,30)
InChIKeyKKWHUDAWZARDOP-UHFFFAOYSA-N
MW457.48 g/mol
LogP6.31
Rot. Bonds4

About 3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 87048225) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID87048225
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc(-c2nc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N)c3cc2C)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-12-3-5-14(6-4-12)19-13(2)11-17-18(27)20(32-22(17)29-19)21(30)28-15-7-9-16(10-8-15)31-23(24,25)26/h3-11H,27H2,1-2H3,(H,28,30)
InChIKeyKKWHUDAWZARDOP-UHFFFAOYSA-N
XLogP6.31
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-methyl-N-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048219
3-amino-6-methyl-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048212
3-amino-6-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048301
3-amino-N-(4-methoxyphenyl)-5-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155201860
6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 839017
6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1023419
3-amino-7-methoxy-N-(4-methoxyphenyl)thieno[2,3-b]quinoline-2-carboxamide
CID 1132039
3-amino-N-(4-methylphenyl)-5-oxo-7,8-dihydro-6H-thieno[2,3-b]quinoline-2-carboxamide
CID 1390366
3-amino-5-methyl-6-phenyl-N-[4-[3-(4-propan-2-ylphenyl)prop-2-enoyl]phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 74017665
3-amino-5-benzoyl-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155812590
3-amino-5-[hydroxy-(4-methoxyphenyl)methyl]-N-(4-methoxyphenyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 162421447
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 87048225) is 3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2nc3sc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c(N)c3cc2C)cc1.
What is the InChIKey of 3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is KKWHUDAWZARDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-12-3-5-14(6-4-12)19-13(2)11-17-18(27)20(32-22(17)29-19)21(30)28-15-7-9-16(10-8-15)31-23(24,25)26/h3-11H,27H2,1-2H3,(H,28,30).
What are the key properties of 3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-6-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 87048225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).