3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide

C14H11ClFN3OS — CID 63940239

IUPAC3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C14H11ClFN3OS/c1-19(7-11-17-4-5-18-11)14(20)13-12(15)9-3-2-8(16)6-10(9)21-13/h2-6H,7H2,1H3,(H,17,18)
InChIKeyARFOIFDQOIZVKZ-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.69
Rot. Bonds3

About 3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 63940239) has the molecular formula C14H11ClFN3OS and a molecular weight of 323.78 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID63940239
Molecular FormulaC14H11ClFN3OS
Molecular Weight323.78 g/mol
Exact Mass323.03
IUPAC Name3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C14H11ClFN3OS/c1-19(7-11-17-4-5-18-11)14(20)13-12(15)9-3-2-8(16)6-10(9)21-13/h2-6H,7H2,1H3,(H,17,18)
InChIKeyARFOIFDQOIZVKZ-UHFFFAOYSA-N
XLogP3.69
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide (CID 63940239) is 3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide is CN(Cc1ncc[nH]1)C(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is ARFOIFDQOIZVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3OS/c1-19(7-11-17-4-5-18-11)14(20)13-12(15)9-3-2-8(16)6-10(9)21-13/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 323.78 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 63940239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).