N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide

C12H9FN2OS — CID 78915934

IUPACN-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CC#N)C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H9FN2OS/c1-15(5-4-14)12(16)11-6-8-2-3-9(13)7-10(8)17-11/h2-3,6-7H,5H2,1H3
InChIKeyLIOIIBVTVILAKR-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.64
Rot. Bonds2

About N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide

N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 78915934) has the molecular formula C12H9FN2OS and a molecular weight of 248.28 g/mol. Its IUPAC name is N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID78915934
Molecular FormulaC12H9FN2OS
Molecular Weight248.28 g/mol
Exact Mass248.04
IUPAC NameN-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CC#N)C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H9FN2OS/c1-15(5-4-14)12(16)11-6-8-2-3-9(13)7-10(8)17-11/h2-3,6-7H,5H2,1H3
InChIKeyLIOIIBVTVILAKR-UHFFFAOYSA-N
XLogP2.64
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide (CID 78915934) is N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide is CN(CC#N)C(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is LIOIIBVTVILAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2OS/c1-15(5-4-14)12(16)11-6-8-2-3-9(13)7-10(8)17-11/h2-3,6-7H,5H2,1H3.
What are the key properties of N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide?
N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 248.28 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 78915934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).