[4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride

C13H14ClNO2S — CID 171229424

IUPAC[4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N)c2ccsc2)cc1.Cl
InChIInChI=1S/C13H13NO2S.ClH/c1-9(15)16-12-4-2-10(3-5-12)13(14)11-6-7-17-8-11;/h2-8,13H,14H2,1H3;1H/t13-;/m1./s1
InChIKeyOYRAZGGHHNRFPQ-BTQNPOSSSA-N
MW283.78 g/mol
LogP3.14
Rot. Bonds3

About [4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride

[4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride (PubChem CID 171229424) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is [4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride
PubChem CID171229424
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC Name[4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N)c2ccsc2)cc1.Cl
InChIInChI=1S/C13H13NO2S.ClH/c1-9(15)16-12-4-2-10(3-5-12)13(14)11-6-7-17-8-11;/h2-8,13H,14H2,1H3;1H/t13-;/m1./s1
InChIKeyOYRAZGGHHNRFPQ-BTQNPOSSSA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate
CID 171233745
(R)-(4-phenoxyphenyl)-thiophen-3-ylmethanamine;hydrochloride
CID 171228385
(R)-(4-ethoxyphenyl)-thiophen-3-ylmethanamine
CID 93053796
(R)-[4-(difluoromethoxy)phenyl]-thiophen-3-ylmethanamine
CID 171225773
lithium;hydride;thiophen-3-yl acetate
CID 175236484
(4-fluorophenyl)-thiophen-3-ylmethanamine
CID 43463924
(S)-(4-ethylphenyl)-thiophen-3-ylmethanamine
CID 171211233
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
4-[(S)-amino(thiophen-3-yl)methyl]-2,6-dibromophenol
CID 171200005
[4-[amino(cyano)methyl]phenyl] acetate
CID 45091437
4-[(S)-amino(thiophen-3-yl)methyl]-2-bromo-6-methoxyphenol;hydrochloride
CID 171206578

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride?
The IUPAC name of [4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride (CID 171229424) is [4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride is CC(=O)Oc1ccc([C@@H](N)c2ccsc2)cc1.Cl.
What is the InChIKey of [4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride?
The InChIKey is OYRAZGGHHNRFPQ-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H13NO2S.ClH/c1-9(15)16-12-4-2-10(3-5-12)13(14)11-6-7-17-8-11;/h2-8,13H,14H2,1H3;1H/t13-;/m1./s1.
What are the key properties of [4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride?
[4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride has a molecular weight of 283.78 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride is sourced from PubChem (CID 171229424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).