N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide

C26H21N3O2S — CID 46230934

IUPACN-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccccc2)c2cc(C(=O)Nc3ccc(Cn4ccnc4)cc3)sc12
InChIInChI=1S/C26H21N3O2S/c1-31-23-12-11-21(19-5-3-2-4-6-19)22-15-24(32-25(22)23)26(30)28-20-9-7-18(8-10-20)16-29-14-13-27-17-29/h2-15,17H,16H2,1H3,(H,28,30)
InChIKeyJVEFKELMOQHINV-UHFFFAOYSA-N
MW439.54 g/mol
LogP6.07
Rot. Bonds6

About N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide

N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide (PubChem CID 46230934) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide
PubChem CID46230934
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC NameN-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2ccccc2)c2cc(C(=O)Nc3ccc(Cn4ccnc4)cc3)sc12
InChIInChI=1S/C26H21N3O2S/c1-31-23-12-11-21(19-5-3-2-4-6-19)22-15-24(32-25(22)23)26(30)28-20-9-7-18(8-10-20)16-29-14-13-27-17-29/h2-15,17H,16H2,1H3,(H,28,30)
InChIKeyJVEFKELMOQHINV-UHFFFAOYSA-N
XLogP6.07
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[[2-(1-ethylimidazol-2-yl)-1-benzothiophen-7-yl]oxy]-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 56661813
N-(2-imidazol-1-ylethyl)-5-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 137649538
N-(2-imidazol-1-ylethyl)-5-methoxy-1-benzothiophene-2-carboxamide
CID 137653266
N-(3-imidazol-1-yl-1-oxo-1-phenylpropan-2-yl)-5-(4-methoxyphenyl)thiophene-2-carboxamide
CID 164610742
6-(2-fluoro-3-methoxyphenyl)-5-(4-methoxyphenyl)-2-(1-methylimidazol-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167390233
4-fluoro-3-(methoxymethyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide
CID 55855679
4-fluoro-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55881103
5-fluoro-3-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-benzothiophene-2-carboxamide
CID 56006021
4-fluoro-N-[2-(2-imidazol-1-ylethoxy)phenyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56139042
4-fluoro-3-(methoxymethyl)-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 56577216
4-fluoro-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 133946779
N-[(5-fluoro-1-methylbenzimidazol-2-yl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 166202065

Frequently Asked Questions

What is the IUPAC name of N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide (CID 46230934) is N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide is COc1ccc(-c2ccccc2)c2cc(C(=O)Nc3ccc(Cn4ccnc4)cc3)sc12.
What is the InChIKey of N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide?
The InChIKey is JVEFKELMOQHINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-31-23-12-11-21(19-5-3-2-4-6-19)22-15-24(32-25(22)23)26(30)28-20-9-7-18(8-10-20)16-29-14-13-27-17-29/h2-15,17H,16H2,1H3,(H,28,30).
What are the key properties of N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide?
N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(imidazol-1-ylmethyl)phenyl]-7-methoxy-4-phenyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46230934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).