N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide

C21H20F3NO2S — CID 18360652

IUPACN-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide
SMILESCOc1ccc2sc(Cc3ccc(C(F)(F)F)cc3)c(CCNC(C)=O)c2c1
InChIInChI=1S/C21H20F3NO2S/c1-13(26)25-10-9-17-18-12-16(27-2)7-8-19(18)28-20(17)11-14-3-5-15(6-4-14)21(22,23)24/h3-8,12H,9-11H2,1-2H3,(H,25,26)
InChIKeyKQMGGIDBFJMAPR-UHFFFAOYSA-N
MW407.46 g/mol
LogP5.20
Rot. Bonds6

About N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide

N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide (PubChem CID 18360652) has the molecular formula C21H20F3NO2S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide
PubChem CID18360652
Molecular FormulaC21H20F3NO2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC NameN-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide
SMILESCOc1ccc2sc(Cc3ccc(C(F)(F)F)cc3)c(CCNC(C)=O)c2c1
InChIInChI=1S/C21H20F3NO2S/c1-13(26)25-10-9-17-18-12-16(27-2)7-8-19(18)28-20(17)11-14-3-5-15(6-4-14)21(22,23)24/h3-8,12H,9-11H2,1-2H3,(H,25,26)
InChIKeyKQMGGIDBFJMAPR-UHFFFAOYSA-N
XLogP5.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Acetamide, N-(2-(5-methoxybenzo(b)thien-3-yl)ethyl)-
CID 34247
AANAT Inhibitor, 8d
CID 10087862
N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]pentanamide
CID 10085672
Cyclopropanecarboxylic acid [2-(5-methoxy-benzo[b]thiophen-3-yl)-ethyl]-amide
CID 10333620
Cyclobutanecarboxylic acid [2-(5-methoxy-benzo[b]thiophen-3-yl)-ethyl]-amide
CID 10379422
2-Iodo-N-[2-(5-methoxy-benzo[b]thiophen-3-yl)-ethyl]-acetamide
CID 10248871
N-[2-(5-propoxy-1-benzothiophen-3-yl)ethyl]acetamide
CID 44359479
5-methoxy-N-(2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 137635339
N-benzyl-5-methoxy-1-benzothiophene-2-carboxamide
CID 137657739
N-[2-(5-methoxy-1-benzothiophen-3-yl)ethyl]prop-2-enamide
CID 85833401
5-methoxy-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 137640124
N-[(4-fluorophenyl)methyl]-5-methoxy-1-benzothiophene-2-carboxamide
CID 137650015

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide (CID 18360652) is N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide is COc1ccc2sc(Cc3ccc(C(F)(F)F)cc3)c(CCNC(C)=O)c2c1.
What is the InChIKey of N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide?
The InChIKey is KQMGGIDBFJMAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2S/c1-13(26)25-10-9-17-18-12-16(27-2)7-8-19(18)28-20(17)11-14-3-5-15(6-4-14)21(22,23)24/h3-8,12H,9-11H2,1-2H3,(H,25,26).
What are the key properties of N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide?
N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide has a molecular weight of 407.46 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-3-yl]ethyl]acetamide is sourced from PubChem (CID 18360652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).