3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide

C13H13F3N2OS — CID 107112883

IUPAC3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)N(C)CC(F)(F)F)sc12
InChIInChI=1S/C13H13F3N2OS/c1-7-4-3-5-8-9(17)11(20-10(7)8)12(19)18(2)6-13(14,15)16/h3-5H,6,17H2,1-2H3
InChIKeyVZLURKFZBADAEL-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.43
Rot. Bonds2

About 3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide

3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide (PubChem CID 107112883) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
PubChem CID107112883
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
SMILESCc1cccc2c(N)c(C(=O)N(C)CC(F)(F)F)sc12
InChIInChI=1S/C13H13F3N2OS/c1-7-4-3-5-8-9(17)11(20-10(7)8)12(19)18(2)6-13(14,15)16/h3-5H,6,17H2,1-2H3
InChIKeyVZLURKFZBADAEL-UHFFFAOYSA-N
XLogP3.43
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N,N,7-trimethyl-1-benzothiophene-2-carboxamide
CID 107112801
3-amino-7-methyl-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 107112735
3-amino-N,N-bis(cyanomethyl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107112769
3-amino-N-ethyl-7-methyl-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 107113411
3-amino-N,7-dimethyl-1-benzothiophene-2-carboxamide
CID 107112750
3-amino-N,7-dimethyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
CID 107112879
3-amino-N-(3-hydroxypropyl)-7-methyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 107112953
3-amino-N,7-dimethyl-N-(thiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 107112834
3-amino-N-(1,3-dihydroxypropan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113207
3-amino-N-(4-hydroxy-2-methylbutan-2-yl)-7-methyl-1-benzothiophene-2-carboxamide
CID 107113658
3-amino-7-methyl-N-[(5-methylthiophen-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 107112989
3-amino-7-methyl-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342964

Frequently Asked Questions

What is the IUPAC name of 3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide (CID 107112883) is 3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide is Cc1cccc2c(N)c(C(=O)N(C)CC(F)(F)F)sc12.
What is the InChIKey of 3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is VZLURKFZBADAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-7-4-3-5-8-9(17)11(20-10(7)8)12(19)18(2)6-13(14,15)16/h3-5H,6,17H2,1-2H3.
What are the key properties of 3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide?
3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 302.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,7-dimethyl-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107112883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).