trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride

C16H15ClN2S — CID 162324517

IUPACtrans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride
SMILESCl.N[C@H]1C[C@@H]1c1ccc(-c2ccc3sccc3c2)nc1
InChIInChI=1S/C16H14N2S.ClH/c17-14-8-13(14)12-1-3-15(18-9-12)10-2-4-16-11(7-10)5-6-19-16;/h1-7,9,13-14H,8,17H2;1H/t13-,14+;/m1./s1
InChIKeySKTCFAFQCKCHQK-DFQHDRSWSA-N
MW302.83 g/mol
LogP4.20
Rot. Bonds2

About trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride

trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride (PubChem CID 162324517) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride
PubChem CID162324517
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Nametrans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride
SMILESCl.N[C@H]1C[C@@H]1c1ccc(-c2ccc3sccc3c2)nc1
InChIInChI=1S/C16H14N2S.ClH/c17-14-8-13(14)12-1-3-15(18-9-12)10-2-4-16-11(7-10)5-6-19-16;/h1-7,9,13-14H,8,17H2;1H/t13-,14+;/m1./s1
InChIKeySKTCFAFQCKCHQK-DFQHDRSWSA-N
XLogP4.20
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride?
The IUPAC name of trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride (CID 162324517) is trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride.
What is the SMILES notation for trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride?
The canonical SMILES for trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride is Cl.N[C@H]1C[C@@H]1c1ccc(-c2ccc3sccc3c2)nc1.
What is the InChIKey of trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride?
The InChIKey is SKTCFAFQCKCHQK-DFQHDRSWSA-N. The full InChI is InChI=1S/C16H14N2S.ClH/c17-14-8-13(14)12-1-3-15(18-9-12)10-2-4-16-11(7-10)5-6-19-16;/h1-7,9,13-14H,8,17H2;1H/t13-,14+;/m1./s1.
What are the key properties of trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride?
trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride has a molecular weight of 302.83 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[6-(1-benzothiophen-5-yl)-3-pyridinyl]cyclopropan-1-amine;hydrochloride is sourced from PubChem (CID 162324517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).