3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C24H20F3N3O2S — CID 11590938

IUPAC3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c2c(N)c(C(=O)NCCc3ccccc3Oc3ccccc3)sc2n1
InChIInChI=1S/C24H20F3N3O2S/c1-14-13-17(24(25,26)27)19-20(28)21(33-23(19)30-14)22(31)29-12-11-15-7-5-6-10-18(15)32-16-8-3-2-4-9-16/h2-10,13H,11-12,28H2,1H3,(H,29,31)
InChIKeySYILWMYPKSLPQA-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.97
Rot. Bonds6

About 3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 11590938) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID11590938
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Name3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)c2c(N)c(C(=O)NCCc3ccccc3Oc3ccccc3)sc2n1
InChIInChI=1S/C24H20F3N3O2S/c1-14-13-17(24(25,26)27)19-20(28)21(33-23(19)30-14)22(31)29-12-11-15-7-5-6-10-18(15)32-16-8-3-2-4-9-16/h2-10,13H,11-12,28H2,1H3,(H,29,31)
InChIKeySYILWMYPKSLPQA-UHFFFAOYSA-N
XLogP5.97
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 11590938) is 3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)(F)F)c2c(N)c(C(=O)NCCc3ccccc3Oc3ccccc3)sc2n1.
What is the InChIKey of 3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is SYILWMYPKSLPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-14-13-17(24(25,26)27)19-20(28)21(33-23(19)30-14)22(31)29-12-11-15-7-5-6-10-18(15)32-16-8-3-2-4-9-16/h2-10,13H,11-12,28H2,1H3,(H,29,31).
What are the key properties of 3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-N-[2-(2-phenoxyphenyl)ethyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 11590938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).