3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C12H11F3N2O3S — CID 159194894

IUPAC3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(C(N)=O)sc2c1CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N2OS.C2HF3O2/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13;3-2(4,5)1(6)7/h1-4H2,(H2,12,13);(H,6,7)
InChIKeyKONQQHDUBUIEMP-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.23
Rot. Bonds1

About 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 159194894) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID159194894
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(C(N)=O)sc2c1CCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10N2OS.C2HF3O2/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13;3-2(4,5)1(6)7/h1-4H2,(H2,12,13);(H,6,7)
InChIKeyKONQQHDUBUIEMP-UHFFFAOYSA-N
XLogP2.23
TPSA104.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 159194894) is 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1c(C(N)=O)sc2c1CCCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KONQQHDUBUIEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS.C2HF3O2/c11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13;3-2(4,5)1(6)7/h1-4H2,(H2,12,13);(H,6,7).
What are the key properties of 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 320.29 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159194894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).