N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C19H18FNO2S — CID 16562791

IUPACN-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2c(C)cccc2C)sc2cccc(F)c12
InChIInChI=1S/C19H18FNO2S/c1-11-6-4-7-12(2)17(11)21-19(22)18-13(10-23-3)16-14(20)8-5-9-15(16)24-18/h4-9H,10H2,1-3H3,(H,21,22)
InChIKeyMQRHNPBGEQPQPW-UHFFFAOYSA-N
MW343.42 g/mol
LogP5.06
Rot. Bonds4

About N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 16562791) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID16562791
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC NameN-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2c(C)cccc2C)sc2cccc(F)c12
InChIInChI=1S/C19H18FNO2S/c1-11-6-4-7-12(2)17(11)21-19(22)18-13(10-23-3)16-14(20)8-5-9-15(16)24-18/h4-9H,10H2,1-3H3,(H,21,22)
InChIKeyMQRHNPBGEQPQPW-UHFFFAOYSA-N
XLogP5.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethyl-6-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668040
4-fluoro-3-(methoxymethyl)-N-(2-methyl-6-propan-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 27667659
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55716873
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
N-(2-bromo-4-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667992
N-(3,4-dimethoxyphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667583
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55533243
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 16562791) is N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2c(C)cccc2C)sc2cccc(F)c12.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MQRHNPBGEQPQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2S/c1-11-6-4-7-12(2)17(11)21-19(22)18-13(10-23-3)16-14(20)8-5-9-15(16)24-18/h4-9H,10H2,1-3H3,(H,21,22).
What are the key properties of N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 343.42 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16562791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).