[(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride

C22H24ClNO2S — CID 158491930

IUPAC[(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride
SMILESCl.N[C@]1(CO)CC[C@H](c2ccc(-c3ccc(Oc4ccccc4)cc3)s2)C1
InChIInChI=1S/C22H23NO2S.ClH/c23-22(15-24)13-12-17(14-22)21-11-10-20(26-21)16-6-8-19(9-7-16)25-18-4-2-1-3-5-18;/h1-11,17,24H,12-15,23H2;1H/t17-,22+;/m0./s1
InChIKeyMYWOMWGKBHKKOT-OTCZLQCGSA-N
MW401.96 g/mol
LogP5.59
Rot. Bonds5

About [(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride

[(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride (PubChem CID 158491930) has the molecular formula C22H24ClNO2S and a molecular weight of 401.96 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride
PubChem CID158491930
Molecular FormulaC22H24ClNO2S
Molecular Weight401.96 g/mol
Exact Mass401.12
IUPAC Name[(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride
SMILESCl.N[C@]1(CO)CC[C@H](c2ccc(-c3ccc(Oc4ccccc4)cc3)s2)C1
InChIInChI=1S/C22H23NO2S.ClH/c23-22(15-24)13-12-17(14-22)21-11-10-20(26-21)16-6-8-19(9-7-16)25-18-4-2-1-3-5-18;/h1-11,17,24H,12-15,23H2;1H/t17-,22+;/m0./s1
InChIKeyMYWOMWGKBHKKOT-OTCZLQCGSA-N
XLogP5.59
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride?
The IUPAC name of [(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride (CID 158491930) is [(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride.
What is the SMILES notation for [(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride?
The canonical SMILES for [(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride is Cl.N[C@]1(CO)CC[C@H](c2ccc(-c3ccc(Oc4ccccc4)cc3)s2)C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride?
The InChIKey is MYWOMWGKBHKKOT-OTCZLQCGSA-N. The full InChI is InChI=1S/C22H23NO2S.ClH/c23-22(15-24)13-12-17(14-22)21-11-10-20(26-21)16-6-8-19(9-7-16)25-18-4-2-1-3-5-18;/h1-11,17,24H,12-15,23H2;1H/t17-,22+;/m0./s1.
What are the key properties of [(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride?
[(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[5-(4-phenoxyphenyl)thiophen-2-yl]cyclopentyl]methanol;hydrochloride is sourced from PubChem (CID 158491930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).