2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine

C12H14N5S+ — CID 151600591

IUPAC2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine
SMILESC[n+]1[nH]nnc1-c1ccc2scc(CCN)c2c1
InChIInChI=1S/C12H13N5S/c1-17-12(14-15-16-17)8-2-3-11-10(6-8)9(4-5-13)7-18-11/h2-3,6-7H,4-5,13H2,1H3/p+1
InChIKeyQKKBFEMDJATWTO-UHFFFAOYSA-O
MW260.35 g/mol
LogP1.01
Rot. Bonds3

About 2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine

2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine (PubChem CID 151600591) has the molecular formula C12H14N5S+ and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine
PubChem CID151600591
Molecular FormulaC12H14N5S+
Molecular Weight260.35 g/mol
Exact Mass260.10
IUPAC Name2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine
SMILESC[n+]1[nH]nnc1-c1ccc2scc(CCN)c2c1
InChIInChI=1S/C12H13N5S/c1-17-12(14-15-16-17)8-2-3-11-10(6-8)9(4-5-13)7-18-11/h2-3,6-7H,4-5,13H2,1H3/p+1
InChIKeyQKKBFEMDJATWTO-UHFFFAOYSA-O
XLogP1.01
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine?
The IUPAC name of 2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine (CID 151600591) is 2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine.
What is the SMILES notation for 2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine?
The canonical SMILES for 2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine is C[n+]1[nH]nnc1-c1ccc2scc(CCN)c2c1.
What is the InChIKey of 2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine?
The InChIKey is QKKBFEMDJATWTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N5S/c1-17-12(14-15-16-17)8-2-3-11-10(6-8)9(4-5-13)7-18-11/h2-3,6-7H,4-5,13H2,1H3/p+1.
What are the key properties of 2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine?
2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine has a molecular weight of 260.35 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine is sourced from PubChem (CID 151600591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).