3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C21H23ClN2OS — CID 27335326

IUPAC3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H23ClN2OS/c1-3-24(4-2)14-16-10-6-5-9-15(16)13-23-21(25)20-19(22)17-11-7-8-12-18(17)26-20/h5-12H,3-4,13-14H2,1-2H3,(H,23,25)
InChIKeyVHQKPZMGTKQGDH-UHFFFAOYSA-N
MW386.95 g/mol
LogP5.33
Rot. Bonds7

About 3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 27335326) has the molecular formula C21H23ClN2OS and a molecular weight of 386.95 g/mol. Its IUPAC name is 3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID27335326
Molecular FormulaC21H23ClN2OS
Molecular Weight386.95 g/mol
Exact Mass386.12
IUPAC Name3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCN(CC)Cc1ccccc1CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H23ClN2OS/c1-3-24(4-2)14-16-10-6-5-9-15(16)13-23-21(25)20-19(22)17-11-7-8-12-18(17)26-20/h5-12H,3-4,13-14H2,1-2H3,(H,23,25)
InChIKeyVHQKPZMGTKQGDH-UHFFFAOYSA-N
XLogP5.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.95
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 19330972
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23654864
N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 60674556
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
3-chloro-N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 115700960
3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 2564536
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 27335326) is 3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is CCN(CC)Cc1ccccc1CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VHQKPZMGTKQGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS/c1-3-24(4-2)14-16-10-6-5-9-15(16)13-23-21(25)20-19(22)17-11-7-8-12-18(17)26-20/h5-12H,3-4,13-14H2,1-2H3,(H,23,25).
What are the key properties of 3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 386.95 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27335326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).