[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone

C22H15F3N2O2S — CID 4137685

IUPAC[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)c1
InChIInChI=1S/C22H15F3N2O2S/c1-29-14-9-5-8-13(10-14)19(28)20-18(26)17-15(22(23,24)25)11-16(27-21(17)30-20)12-6-3-2-4-7-12/h2-11H,26H2,1H3
InChIKeyWWAWKDIKNNDTOG-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.80
Rot. Bonds4

About [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone

[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone (PubChem CID 4137685) has the molecular formula C22H15F3N2O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone
PubChem CID4137685
Molecular FormulaC22H15F3N2O2S
Molecular Weight428.44 g/mol
Exact Mass428.08
IUPAC Name[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)c1
InChIInChI=1S/C22H15F3N2O2S/c1-29-14-9-5-8-13(10-14)19(28)20-18(26)17-15(22(23,24)25)11-16(27-21(17)30-20)12-6-3-2-4-7-12/h2-11H,26H2,1H3
InChIKeyWWAWKDIKNNDTOG-UHFFFAOYSA-N
XLogP5.80
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone (CID 4137685) is [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)c1.
What is the InChIKey of [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone?
The InChIKey is WWAWKDIKNNDTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2S/c1-29-14-9-5-8-13(10-14)19(28)20-18(26)17-15(22(23,24)25)11-16(27-21(17)30-20)12-6-3-2-4-7-12/h2-11H,26H2,1H3.
What are the key properties of [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone?
[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone has a molecular weight of 428.44 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 4137685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).