N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C21H21ClFNO4S — CID 55892387

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2sc3cccc(F)c3c2COC)cc1OC
InChIInChI=1S/C21H21ClFNO4S/c1-4-28-19-14(22)8-12(9-16(19)27-3)10-24-21(25)20-13(11-26-2)18-15(23)6-5-7-17(18)29-20/h5-9H,4,10-11H2,1-3H3,(H,24,25)
InChIKeyMBWPUWHBVKSHCY-UHFFFAOYSA-N
MW437.92 g/mol
LogP5.18
Rot. Bonds8

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55892387) has the molecular formula C21H21ClFNO4S and a molecular weight of 437.92 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55892387
Molecular FormulaC21H21ClFNO4S
Molecular Weight437.92 g/mol
Exact Mass437.09
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2sc3cccc(F)c3c2COC)cc1OC
InChIInChI=1S/C21H21ClFNO4S/c1-4-28-19-14(22)8-12(9-16(19)27-3)10-24-21(25)20-13(11-26-2)18-15(23)6-5-7-17(18)29-20/h5-9H,4,10-11H2,1-3H3,(H,24,25)
InChIKeyMBWPUWHBVKSHCY-UHFFFAOYSA-N
XLogP5.18
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55890853
4-fluoro-3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 41261795
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56552267
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 52700850
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24549138
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N-[1-(2-chlorophenyl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24543954
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-(3,4-dimethoxyphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667583
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 55892387) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is CCOc1c(Cl)cc(CNC(=O)c2sc3cccc(F)c3c2COC)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MBWPUWHBVKSHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO4S/c1-4-28-19-14(22)8-12(9-16(19)27-3)10-24-21(25)20-13(11-26-2)18-15(23)6-5-7-17(18)29-20/h5-9H,4,10-11H2,1-3H3,(H,24,25).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 437.92 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55892387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).