2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid

C15H16N2O4S — CID 11957476

IUPAC2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid
SMILESCc1sc2ccccc2c1CC1=NCCN1.O=C(O)C(=O)O
InChIInChI=1S/C13H14N2S.C2H2O4/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9;3-1(4)2(5)6/h2-5H,6-8H2,1H3,(H,14,15);(H,3,4)(H,5,6)
InChIKeyNCCZEUSBCPPRKS-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.91
Rot. Bonds2

About 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid

2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid (PubChem CID 11957476) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid.

Molecular Properties

Compound Name2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid
PubChem CID11957476
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid
SMILESCc1sc2ccccc2c1CC1=NCCN1.O=C(O)C(=O)O
InChIInChI=1S/C13H14N2S.C2H2O4/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9;3-1(4)2(5)6/h2-5H,6-8H2,1H3,(H,14,15);(H,3,4)(H,5,6)
InChIKeyNCCZEUSBCPPRKS-UHFFFAOYSA-N
XLogP1.91
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Metizoline
CID 28688
Metizoline Hydrochloride
CID 68629
hydron;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;chloride
CID 74764005
ethanol;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole
CID 146464324
heptan-2-amine;2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole
CID 174805949
oxalic acid;2-[1-(2-phenylphenyl)sulfanylethyl]-4,5-dihydro-1H-imidazole
CID 11199592
oxalic acid;2-(5-phenylthiophen-2-yl)-4,5-dihydro-1H-imidazole
CID 16082798
oxalic acid;2-[2-(2-thiophen-3-ylphenyl)ethyl]-4,5-dihydro-1H-imidazole
CID 25034502
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazol-3-ium
CID 86294958
Metizoline-d3 (hydrochloride)
CID 162640518
2-[[2-(trideuteriomethyl)-1-benzothiophen-3-yl]methyl]-4,5-dihydro-1H-imidazole
CID 162640519

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid?
The IUPAC name of 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid (CID 11957476) is 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid.
What is the SMILES notation for 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid?
The canonical SMILES for 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid is Cc1sc2ccccc2c1CC1=NCCN1.O=C(O)C(=O)O.
What is the InChIKey of 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid?
The InChIKey is NCCZEUSBCPPRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S.C2H2O4/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9;3-1(4)2(5)6/h2-5H,6-8H2,1H3,(H,14,15);(H,3,4)(H,5,6).
What are the key properties of 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid?
2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid has a molecular weight of 320.37 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole;oxalic acid is sourced from PubChem (CID 11957476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).