ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate

C15H16BrNO2S — CID 170885651

IUPACethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2cccc(Br)c2)s1
InChIInChI=1S/C15H16BrNO2S/c1-2-19-15(18)13(17)9-12-6-7-14(20-12)10-4-3-5-11(16)8-10/h3-8,13H,2,9,17H2,1H3
InChIKeyOPSLKGKARAVPGO-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.61
Rot. Bonds5

About ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate

ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate (PubChem CID 170885651) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate
PubChem CID170885651
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Nameethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(-c2cccc(Br)c2)s1
InChIInChI=1S/C15H16BrNO2S/c1-2-19-15(18)13(17)9-12-6-7-14(20-12)10-4-3-5-11(16)8-10/h3-8,13H,2,9,17H2,1H3
InChIKeyOPSLKGKARAVPGO-UHFFFAOYSA-N
XLogP3.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-3-[5-[4-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate
CID 170885788
ethyl 2-amino-3-[5-[2-(dimethoxymethyl)phenyl]thiophen-2-yl]propanoate
CID 170885796
ethyl 2-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 62962765
1-[5-(3-bromophenyl)thiophen-2-yl]-N-methylmethanamine
CID 43275238
2-[[5-(3-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510018
3-[5-(3-bromophenyl)thiophen-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882764
ethyl 2-amino-3-(2-bromo-1,3-thiazol-5-yl)propanoate
CID 170884990
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
ethyl 5-amino-2-(3-bromophenyl)-1,3-thiazole-4-carboxylate
CID 122508668
methyl 2-amino-3-[5-(4-cyanophenyl)thiophen-2-yl]propanoate;hydrochloride
CID 66719775
ethyl 2-(3-bromophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930252
ethyl 2-amino-3-[3-(3,5-dimethylphenyl)phenyl]propanoate
CID 170885045

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate?
The IUPAC name of ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate (CID 170885651) is ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate is CCOC(=O)C(N)Cc1ccc(-c2cccc(Br)c2)s1.
What is the InChIKey of ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate?
The InChIKey is OPSLKGKARAVPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-2-19-15(18)13(17)9-12-6-7-14(20-12)10-4-3-5-11(16)8-10/h3-8,13H,2,9,17H2,1H3.
What are the key properties of ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate?
ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate has a molecular weight of 354.27 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[5-(3-bromophenyl)thiophen-2-yl]propanoate is sourced from PubChem (CID 170885651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).