3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C22H16F3N3O2S — CID 1022440

IUPAC3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1
InChIInChI=1S/C22H16F3N3O2S/c1-30-14-9-7-13(8-10-14)27-20(29)19-18(26)17-15(22(23,24)25)11-16(28-21(17)31-19)12-5-3-2-4-6-12/h2-11H,26H2,1H3,(H,27,29)
InChIKeyQIJQVMLMRVVQNX-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.83
Rot. Bonds4

About 3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1022440) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID1022440
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Name3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1
InChIInChI=1S/C22H16F3N3O2S/c1-30-14-9-7-13(8-10-14)27-20(29)19-18(26)17-15(22(23,24)25)11-16(28-21(17)31-19)12-5-3-2-4-6-12/h2-11H,26H2,1H3,(H,27,29)
InChIKeyQIJQVMLMRVVQNX-UHFFFAOYSA-N
XLogP5.83
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 1022440) is 3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1.
What is the InChIKey of 3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is QIJQVMLMRVVQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-30-14-9-7-13(8-10-14)27-20(29)19-18(26)17-15(22(23,24)25)11-16(28-21(17)31-19)12-5-3-2-4-6-12/h2-11H,26H2,1H3,(H,27,29).
What are the key properties of 3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 443.45 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-methoxyphenyl)-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1022440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).