1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine

C18H16N4O2S — CID 75510404

IUPAC1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
SMILESCN(Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)Cc1csc2ccccc12
InChIInChI=1S/C18H16N4O2S/c1-21(9-12-11-25-17-5-3-2-4-14(12)17)10-18-19-15-7-6-13(22(23)24)8-16(15)20-18/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyOMUSMLQSPIJUMJ-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.32
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine

1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine (PubChem CID 75510404) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
PubChem CID75510404
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
SMILESCN(Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)Cc1csc2ccccc12
InChIInChI=1S/C18H16N4O2S/c1-21(9-12-11-25-17-5-3-2-4-14(12)17)10-18-19-15-7-6-13(22(23)24)8-16(15)20-18/h2-8,11H,9-10H2,1H3,(H,19,20)
InChIKeyOMUSMLQSPIJUMJ-UHFFFAOYSA-N
XLogP4.32
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine (CID 75510404) is 1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine is CN(Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine?
The InChIKey is OMUSMLQSPIJUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-21(9-12-11-25-17-5-3-2-4-14(12)17)10-18-19-15-7-6-13(22(23)24)8-16(15)20-18/h2-8,11H,9-10H2,1H3,(H,19,20).
What are the key properties of 1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine?
1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine has a molecular weight of 352.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 75510404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).