2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one

C21H17F6NOS — CID 22369158

IUPAC2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one
SMILESNC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6NOS/c22-20(23,24)14-7-12(8-15(10-14)21(25,26)27)5-6-18(29)17(28)9-13-11-30-19-4-2-1-3-16(13)19/h1-4,7-8,10-11,17H,5-6,9,28H2
InChIKeyGLMALBKNSRJRNX-UHFFFAOYSA-N
MW445.43 g/mol
LogP6.01
Rot. Bonds6

About 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one

2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one (PubChem CID 22369158) has the molecular formula C21H17F6NOS and a molecular weight of 445.43 g/mol. Its IUPAC name is 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one
PubChem CID22369158
Molecular FormulaC21H17F6NOS
Molecular Weight445.43 g/mol
Exact Mass445.09
IUPAC Name2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one
SMILESNC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6NOS/c22-20(23,24)14-7-12(8-15(10-14)21(25,26)27)5-6-18(29)17(28)9-13-11-30-19-4-2-1-3-16(13)19/h1-4,7-8,10-11,17H,5-6,9,28H2
InChIKeyGLMALBKNSRJRNX-UHFFFAOYSA-N
XLogP6.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one?
The IUPAC name of 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one (CID 22369158) is 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one.
What is the SMILES notation for 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one?
The canonical SMILES for 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one is NC(Cc1csc2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one?
The InChIKey is GLMALBKNSRJRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NOS/c22-20(23,24)14-7-12(8-15(10-14)21(25,26)27)5-6-18(29)17(28)9-13-11-30-19-4-2-1-3-16(13)19/h1-4,7-8,10-11,17H,5-6,9,28H2.
What are the key properties of 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one?
2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one has a molecular weight of 445.43 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1-benzothiophen-3-yl)-5-[3,5-bis(trifluoromethyl)phenyl]pentan-3-one is sourced from PubChem (CID 22369158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).