1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone

C20H21F3N2OS — CID 3441876

IUPAC1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
SMILESCc1cc(C(F)(F)F)c2c(N)c(C(=O)C34CC5CC(CC(C5)C3)C4)sc2n1
InChIInChI=1S/C20H21F3N2OS/c1-9-2-13(20(21,22)23)14-15(24)16(27-18(14)25-9)17(26)19-6-10-3-11(7-19)5-12(4-10)8-19/h2,10-12H,3-8,24H2,1H3
InChIKeyOTGBIBPKUKSONR-UHFFFAOYSA-N
MW394.46 g/mol
LogP5.60
Rot. Bonds2

About 1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone

1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone (PubChem CID 3441876) has the molecular formula C20H21F3N2OS and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
PubChem CID3441876
Molecular FormulaC20H21F3N2OS
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC Name1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
SMILESCc1cc(C(F)(F)F)c2c(N)c(C(=O)C34CC5CC(CC(C5)C3)C4)sc2n1
InChIInChI=1S/C20H21F3N2OS/c1-9-2-13(20(21,22)23)14-15(24)16(27-18(14)25-9)17(26)19-6-10-3-11(7-19)5-12(4-10)8-19/h2,10-12H,3-8,24H2,1H3
InChIKeyOTGBIBPKUKSONR-UHFFFAOYSA-N
XLogP5.60
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
The IUPAC name of 1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone (CID 3441876) is 1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone.
What is the SMILES notation for 1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
The canonical SMILES for 1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone is Cc1cc(C(F)(F)F)c2c(N)c(C(=O)C34CC5CC(CC(C5)C3)C4)sc2n1.
What is the InChIKey of 1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
The InChIKey is OTGBIBPKUKSONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2OS/c1-9-2-13(20(21,22)23)14-15(24)16(27-18(14)25-9)17(26)19-6-10-3-11(7-19)5-12(4-10)8-19/h2,10-12H,3-8,24H2,1H3.
What are the key properties of 1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone has a molecular weight of 394.46 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[3-amino-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone is sourced from PubChem (CID 3441876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).