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

C13H15N5S — CID 76851742

IUPAC2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine
SMILESCn1nnc(Cc2ccc3scc(CCN)c3c2)n1
InChIInChI=1S/C13H15N5S/c1-18-16-13(15-17-18)7-9-2-3-12-11(6-9)10(4-5-14)8-19-12/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyDAIOHUWSHVETTB-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.52
Rot. Bonds4

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

2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine (PubChem CID 76851742) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine
PubChem CID76851742
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine
SMILESCn1nnc(Cc2ccc3scc(CCN)c3c2)n1
InChIInChI=1S/C13H15N5S/c1-18-16-13(15-17-18)7-9-2-3-12-11(6-9)10(4-5-14)8-19-12/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyDAIOHUWSHVETTB-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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
The IUPAC name of 2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine (CID 76851742) is 2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine.
What is the SMILES notation for 2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
The canonical SMILES for 2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine is Cn1nnc(Cc2ccc3scc(CCN)c3c2)n1.
What is the InChIKey of 2-[5-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
The InChIKey is DAIOHUWSHVETTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-18-16-13(15-17-18)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-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine?
2-[5-[(2-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-[(2-methyltetrazol-5-yl)methyl]-1-benzothiophen-3-yl]ethanamine is sourced from PubChem (CID 76851742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).