4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide

C22H20FN3O2S — CID 56577216

IUPAC4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(Cn3ccnc3C)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H20FN3O2S/c1-14-24-10-11-26(14)12-15-6-8-16(9-7-15)25-22(27)21-17(13-28-2)20-18(23)4-3-5-19(20)29-21/h3-11H,12-13H2,1-2H3,(H,25,27)
InChIKeyVOICIGMORPPYEN-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.99
Rot. Bonds6

About 4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 56577216) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID56577216
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)Nc2ccc(Cn3ccnc3C)cc2)sc2cccc(F)c12
InChIInChI=1S/C22H20FN3O2S/c1-14-24-10-11-26(14)12-15-6-8-16(9-7-15)25-22(27)21-17(13-28-2)20-18(23)4-3-5-19(20)29-21/h3-11H,12-13H2,1-2H3,(H,25,27)
InChIKeyVOICIGMORPPYEN-UHFFFAOYSA-N
XLogP4.99
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 ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide
CID 46230934
Methyl 4,5,7-trifluoro-6-imidazol-1-yl-1-benzothiophene-2-carboxylate
CID 127036657
4-fluoro-3-(methoxymethyl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)-1-benzothiophene-2-carboxamide
CID 16279941
4-fluoro-3-(methoxymethyl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 16282325
4-fluoro-3-(methoxymethyl)-N-(2-methyl-1-phenylbenzimidazol-5-yl)-1-benzothiophene-2-carboxamide
CID 16287979
4-fluoro-3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 16293322
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 16562645
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide (CID 56577216) is 4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)Nc2ccc(Cn3ccnc3C)cc2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VOICIGMORPPYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-14-24-10-11-26(14)12-15-6-8-16(9-7-15)25-22(27)21-17(13-28-2)20-18(23)4-3-5-19(20)29-21/h3-11H,12-13H2,1-2H3,(H,25,27).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56577216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).