5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde

C18H15N3OS — CID 143033253

IUPAC5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2cc(CNCc3nc4ccccc4[nH]3)ccc2s1
InChIInChI=1S/C18H15N3OS/c22-11-14-8-13-7-12(5-6-17(13)23-14)9-19-10-18-20-15-3-1-2-4-16(15)21-18/h1-8,11,19H,9-10H2,(H,20,21)
InChIKeyKSXNAOURJOFMPE-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.88
Rot. Bonds5

About 5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde

5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde (PubChem CID 143033253) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde
PubChem CID143033253
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1cc2cc(CNCc3nc4ccccc4[nH]3)ccc2s1
InChIInChI=1S/C18H15N3OS/c22-11-14-8-13-7-12(5-6-17(13)23-14)9-19-10-18-20-15-3-1-2-4-16(15)21-18/h1-8,11,19H,9-10H2,(H,20,21)
InChIKeyKSXNAOURJOFMPE-UHFFFAOYSA-N
XLogP3.88
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol
CID 78911241
N-(1H-benzimidazol-2-ylmethyl)-1-(2,5-dimethylthiophen-3-yl)methanamine
CID 78991548
N-(1H-benzimidazol-2-ylmethyl)-1-(1-methylpyrrol-2-yl)methanamine
CID 78913462
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-4-phenylmethoxyphenyl)methanamine
CID 66526609
N-(1H-benzimidazol-2-ylmethyl)-1-(1-ethylpyrrol-2-yl)methanamine
CID 79036370
5-[(1H-benzimidazol-2-ylmethylamino)methyl]furan-2-carboxylic acid
CID 78929695
2-(1H-benzimidazol-2-ylmethylamino)acetic acid
CID 1081236
N-(1H-benzimidazol-2-ylmethyl)-1-(3-methylimidazol-4-yl)methanamine
CID 79026925
N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorothiophen-2-yl)methanamine
CID 79427479
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 66526473
N'-(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 15365342
N-(1H-benzimidazol-2-ylmethyl)-1-(2-bromophenyl)methanamine
CID 78911270

Frequently Asked Questions

What is the IUPAC name of 5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde (CID 143033253) is 5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde is O=Cc1cc2cc(CNCc3nc4ccccc4[nH]3)ccc2s1.
What is the InChIKey of 5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde?
The InChIKey is KSXNAOURJOFMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c22-11-14-8-13-7-12(5-6-17(13)23-14)9-19-10-18-20-15-3-1-2-4-16(15)21-18/h1-8,11,19H,9-10H2,(H,20,21).
What are the key properties of 5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde?
5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde has a molecular weight of 321.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1H-benzimidazol-2-ylmethylamino)methyl]-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 143033253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).