3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide

C13H14ClFN2OS — CID 1246970

IUPAC3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCN(C)CCNC(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C13H14ClFN2OS/c1-17(2)7-6-16-13(18)12-11(14)10-8(15)4-3-5-9(10)19-12/h3-5H,6-7H2,1-2H3,(H,16,18)
InChIKeyGEGTUNABBSLECE-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.99
Rot. Bonds4

About 3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 1246970) has the molecular formula C13H14ClFN2OS and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
PubChem CID1246970
Molecular FormulaC13H14ClFN2OS
Molecular Weight300.79 g/mol
Exact Mass300.05
IUPAC Name3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCN(C)CCNC(=O)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C13H14ClFN2OS/c1-17(2)7-6-16-13(18)12-11(14)10-8(15)4-3-5-9(10)19-12/h3-5H,6-7H2,1-2H3,(H,16,18)
InChIKeyGEGTUNABBSLECE-UHFFFAOYSA-N
XLogP2.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide (CID 1246970) is 3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide is CN(C)CCNC(=O)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is GEGTUNABBSLECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2OS/c1-17(2)7-6-16-13(18)12-11(14)10-8(15)4-3-5-9(10)19-12/h3-5H,6-7H2,1-2H3,(H,16,18).
What are the key properties of 3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 300.79 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)ethyl]-4-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1246970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).