4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C22H20FN3O2S — CID 25356314

IUPAC4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H20FN3O2S/c1-14(15-6-8-16(9-7-15)26-11-10-24-13-26)25-22(27)21-17(12-28-2)20-18(23)4-3-5-19(20)29-21/h3-11,13-14H,12H2,1-2H3,(H,25,27)/t14-/m0/s1
InChIKeyWNQGSHOHNPTEIT-AWEZNQCLSA-N
MW409.49 g/mol
LogP4.86
Rot. Bonds6

About 4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 25356314) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID25356314
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H20FN3O2S/c1-14(15-6-8-16(9-7-15)26-11-10-24-13-26)25-22(27)21-17(12-28-2)20-18(23)4-3-5-19(20)29-21/h3-11,13-14H,12H2,1-2H3,(H,25,27)/t14-/m0/s1
InChIKeyWNQGSHOHNPTEIT-AWEZNQCLSA-N
XLogP4.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate
CID 127036657
N-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 17460367
N-(1-ethylbenzimidazol-2-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 17492504
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24249238
4-fluoro-3-methyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 24465326
4-fluoro-3-(methoxymethyl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 24468756
4-fluoro-3-(methoxymethyl)-N-(4-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 24538053
N-[3-(benzimidazol-1-yl)propyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24553367
4-fluoro-3-(methoxymethyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 24554257
4-fluoro-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24575899
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24649443
4-fluoro-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 25356315

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 25356314) is 4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WNQGSHOHNPTEIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-14(15-6-8-16(9-7-15)26-11-10-24-13-26)25-22(27)21-17(12-28-2)20-18(23)4-3-5-19(20)29-21/h3-11,13-14H,12H2,1-2H3,(H,25,27)/t14-/m0/s1.
What are the key properties of 4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25356314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).