3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide

C20H20ClNO2S — CID 18273848

IUPAC3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)cc(OCCN(C)C(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C20H20ClNO2S/c1-13-10-14(2)12-15(11-13)24-9-8-22(3)20(23)19-18(21)16-6-4-5-7-17(16)25-19/h4-7,10-12H,8-9H2,1-3H3
InChIKeyRTKGCIUGFJSREZ-UHFFFAOYSA-N
MW373.91 g/mol
LogP5.32
Rot. Bonds5

About 3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 18273848) has the molecular formula C20H20ClNO2S and a molecular weight of 373.91 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID18273848
Molecular FormulaC20H20ClNO2S
Molecular Weight373.91 g/mol
Exact Mass373.09
IUPAC Name3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)cc(OCCN(C)C(=O)c2sc3ccccc3c2Cl)c1
InChIInChI=1S/C20H20ClNO2S/c1-13-10-14(2)12-15(11-13)24-9-8-22(3)20(23)19-18(21)16-6-4-5-7-17(16)25-19/h4-7,10-12H,8-9H2,1-3H3
InChIKeyRTKGCIUGFJSREZ-UHFFFAOYSA-N
XLogP5.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 60537223
N,3-dimethyl-N-(2-phenoxyethyl)-1-benzothiophene-2-carboxamide
CID 18113160
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 26587111
N-[2-(2-fluorophenoxy)ethyl]-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 18120040
2-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-6-fluoro-N-methylbenzamide
CID 134044870
N-[2-(3,5-dimethylphenoxy)ethyl]-2-ethylsulfonyl-N-methylbenzamide
CID 31795650
2-(azetidin-3-yl)-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylpropanamide
CID 116676227
N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide
CID 113219438
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 19456514
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 34764036
3-cyano-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzamide
CID 16567569
4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43240299

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 18273848) is 3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide is Cc1cc(C)cc(OCCN(C)C(=O)c2sc3ccccc3c2Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is RTKGCIUGFJSREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2S/c1-13-10-14(2)12-15(11-13)24-9-8-22(3)20(23)19-18(21)16-6-4-5-7-17(16)25-19/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 373.91 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18273848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).