N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine

C13H15N5OS — CID 65473404

IUPACN-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnnn1-c1ccc2sccc2c1
InChIInChI=1S/C13H15N5OS/c1-19-6-5-14-9-13-15-16-17-18(13)11-2-3-12-10(8-11)4-7-20-12/h2-4,7-8,14H,5-6,9H2,1H3
InChIKeyNORDISMLEXENBM-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.61
Rot. Bonds6

About N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine

N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine (PubChem CID 65473404) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
PubChem CID65473404
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC NameN-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnnn1-c1ccc2sccc2c1
InChIInChI=1S/C13H15N5OS/c1-19-6-5-14-9-13-15-16-17-18(13)11-2-3-12-10(8-11)4-7-20-12/h2-4,7-8,14H,5-6,9H2,1H3
InChIKeyNORDISMLEXENBM-UHFFFAOYSA-N
XLogP1.61
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(1,3-benzothiazol-6-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107806576
N-[[1-(4-iodophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 55109241
N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107579337
N-[[1-(4-bromo-2,6-dimethylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 65499863
N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62761180
N-[[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737780
N-[[1-(2,4-dichlorophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62737012
N-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62737942
N-[[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107639463
N-[[1-(3-ethyl-1-methylpyrazol-4-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107464810
N-[[1-(2,3-dihydro-1H-inden-2-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107853826
N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 55109003

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine (CID 65473404) is N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine is COCCNCc1nnnn1-c1ccc2sccc2c1.
What is the InChIKey of N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
The InChIKey is NORDISMLEXENBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-19-6-5-14-9-13-15-16-17-18(13)11-2-3-12-10(8-11)4-7-20-12/h2-4,7-8,14H,5-6,9H2,1H3.
What are the key properties of N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine?
N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine has a molecular weight of 289.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-benzothiophen-5-yl)tetrazol-5-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 65473404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).