ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate

C16H17NO2S — CID 162395582

IUPACethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1sc(-c2ccc(C)cc2)cc1N
InChIInChI=1S/C16H17NO2S/c1-3-19-16(18)9-8-14-13(17)10-15(20-14)12-6-4-11(2)5-7-12/h4-10H,3,17H2,1-2H3/b9-8+
InChIKeyPKHPBJFWCNKMMS-CMDGGOBGSA-N
MW287.38 g/mol
LogP3.88
Rot. Bonds4

About ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate

ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate (PubChem CID 162395582) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
PubChem CID162395582
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Nameethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1sc(-c2ccc(C)cc2)cc1N
InChIInChI=1S/C16H17NO2S/c1-3-19-16(18)9-8-14-13(17)10-15(20-14)12-6-4-11(2)5-7-12/h4-10H,3,17H2,1-2H3/b9-8+
InChIKeyPKHPBJFWCNKMMS-CMDGGOBGSA-N
XLogP3.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate (CID 162395582) is ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1sc(-c2ccc(C)cc2)cc1N.
What is the InChIKey of ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is PKHPBJFWCNKMMS-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-19-16(18)9-8-14-13(17)10-15(20-14)12-6-4-11(2)5-7-12/h4-10H,3,17H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate?
ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 287.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-amino-5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 162395582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).