N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C22H19FN2O3S2 — CID 55896109

IUPACN-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCCOc1ccccc1-c1csc(NC(=O)c2sc3cccc(F)c3c2COC)n1
InChIInChI=1S/C22H19FN2O3S2/c1-3-28-17-9-5-4-7-13(17)16-12-29-22(24-16)25-21(26)20-14(11-27-2)19-15(23)8-6-10-18(19)30-20/h4-10,12H,3,11H2,1-2H3,(H,24,25,26)
InChIKeyOSTLTQGCTFHKDP-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.96
Rot. Bonds7

About N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55896109) has the molecular formula C22H19FN2O3S2 and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55896109
Molecular FormulaC22H19FN2O3S2
Molecular Weight442.54 g/mol
Exact Mass442.08
IUPAC NameN-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCCOc1ccccc1-c1csc(NC(=O)c2sc3cccc(F)c3c2COC)n1
InChIInChI=1S/C22H19FN2O3S2/c1-3-28-17-9-5-4-7-13(17)16-12-29-22(24-16)25-21(26)20-14(11-27-2)19-15(23)8-6-10-18(19)30-20/h4-10,12H,3,11H2,1-2H3,(H,24,25,26)
InChIKeyOSTLTQGCTFHKDP-UHFFFAOYSA-N
XLogP5.96
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetyl-1,3-thiazol-2-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 51248212
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16608858
N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 735075
N'-[2-(2-ethylphenoxy)acetyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 60599624
N-(2,6-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562791
4-fluoro-3-(methoxymethyl)-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 27666393
2-chloro-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19194825
N-(2-ethyl-6-methylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668040
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86911123
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
2,2-dichloro-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19194831

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 55896109) is N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is CCOc1ccccc1-c1csc(NC(=O)c2sc3cccc(F)c3c2COC)n1.
What is the InChIKey of N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is OSTLTQGCTFHKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S2/c1-3-28-17-9-5-4-7-13(17)16-12-29-22(24-16)25-21(26)20-14(11-27-2)19-15(23)8-6-10-18(19)30-20/h4-10,12H,3,11H2,1-2H3,(H,24,25,26).
What are the key properties of N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55896109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).