methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride

C15H15ClN2O2S — CID 66719775

IUPACmethyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1ccc(-c2ccc(C#N)cc2)s1.Cl
InChIInChI=1S/C15H14N2O2S.ClH/c1-19-15(18)13(17)8-12-6-7-14(20-12)11-4-2-10(9-16)3-5-11;/h2-7,13H,8,17H2,1H3;1H
InChIKeyJMUQVEFMAXSRQF-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.75
Rot. Bonds4

About methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride

methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride (PubChem CID 66719775) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride
PubChem CID66719775
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Namemethyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride
SMILESCOC(=O)C(N)Cc1ccc(-c2ccc(C#N)cc2)s1.Cl
InChIInChI=1S/C15H14N2O2S.ClH/c1-19-15(18)13(17)8-12-6-7-14(20-12)11-4-2-10(9-16)3-5-11;/h2-7,13H,8,17H2,1H3;1H
InChIKeyJMUQVEFMAXSRQF-UHFFFAOYSA-N
XLogP2.75
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-(5-thiophen-3-ylthiophen-2-yl)propanoate
CID 170884294
4-[5-[(2S)-2-amino-2-cyanoethyl]thiophen-2-yl]benzonitrile
CID 170754612
methyl (2R)-2-amino-3-(2-amino-5-cyanophenyl)propanoate
CID 171238118
tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate
CID 170754352
methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
CID 11994774
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
methyl 2-amino-3-[4-(4-cyano-3-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66718448
(3aS,6aR)-N-[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754362
methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
CID 171238457

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride?
The IUPAC name of methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride (CID 66719775) is methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride is COC(=O)C(N)Cc1ccc(-c2ccc(C#N)cc2)s1.Cl.
What is the InChIKey of methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride?
The InChIKey is JMUQVEFMAXSRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S.ClH/c1-19-15(18)13(17)8-12-6-7-14(20-12)11-4-2-10(9-16)3-5-11;/h2-7,13H,8,17H2,1H3;1H.
What are the key properties of methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride?
methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride has a molecular weight of 322.82 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride is sourced from PubChem (CID 66719775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).