2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine

C13H15N5S — CID 76851741

IUPAC2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine
SMILESCn1nnnc1Cc1ccc2scc(CCN)c2c1
InChIInChI=1S/C13H15N5S/c1-18-13(15-16-17-18)7-9-2-3-12-11(6-9)10(4-5-14)8-19-12/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyWNJYWTRROBJUGA-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.52
Rot. Bonds4

About 2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine

2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine (PubChem CID 76851741) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine
PubChem CID76851741
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine
SMILESCn1nnnc1Cc1ccc2scc(CCN)c2c1
InChIInChI=1S/C13H15N5S/c1-18-13(15-16-17-18)7-9-2-3-12-11(6-9)10(4-5-14)8-19-12/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyWNJYWTRROBJUGA-UHFFFAOYSA-N
XLogP1.52
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Cyanomethyl-5-(1-methyltetrazol-5-yl)benzo[b]thiophene
CID 19977108
3-Methyl-5-(1-methyltetrazol-5-yl)benzo[b]thiophene
CID 19977111
3-(2-Aminoethyl)-5-(1-methyltetrazol-5-yl)benzo[b]thiophene
CID 19977116
2-[5-(2-Methyltetrazol-5-yl)-1-benzothiophen-3-yl]ethanamine
CID 19977127
5-(1-Benzothiophen-2-yl)-1-methyltetrazole
CID 21741965
7-(1-Benzothiophen-3-yl)-5-methyl-6,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 91476514
3-[5-(1-Methyltetrazol-5-yl)-1-benzothiophen-3-yl]propanenitrile
CID 140978332
3-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]propanenitrile
CID 149983476
1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium
CID 150269415
1-methyl-5-(3-methyl-1-benzothiophen-5-yl)-2H-tetrazol-1-ium
CID 150855823
2-[5-(1-methyl-2H-tetrazol-1-ium-5-yl)-1-benzothiophen-3-yl]ethanamine
CID 151600591
Benzo[b]thiophene-3-ethanamine,5-[(2-methyl-2h-tetrazol-5-yl)methyl]-
CID 76851742

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
The IUPAC name of 2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine (CID 76851741) is 2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine is Cn1nnnc1Cc1ccc2scc(CCN)c2c1.
What is the InChIKey of 2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
The InChIKey is WNJYWTRROBJUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-18-13(15-16-17-18)7-9-2-3-12-11(6-9)10(4-5-14)8-19-12/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of 2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine has a molecular weight of 273.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine is sourced from PubChem (CID 76851741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).