ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate

C14H14ClNO2S — CID 711209

IUPACethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2S/c1-3-18-14(17)12-11(8(2)19-13(12)16)9-4-6-10(15)7-5-9/h4-7H,3,16H2,1-2H3
InChIKeyPJCFNTKRSCPMFG-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.14
Rot. Bonds3

About ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate

ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 711209) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID711209
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Nameethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO2S/c1-3-18-14(17)12-11(8(2)19-13(12)16)9-4-6-10(15)7-5-9/h4-7H,3,16H2,1-2H3
InChIKeyPJCFNTKRSCPMFG-UHFFFAOYSA-N
XLogP4.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate (CID 711209) is ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(N)sc(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is PJCFNTKRSCPMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-3-18-14(17)12-11(8(2)19-13(12)16)9-4-6-10(15)7-5-9/h4-7H,3,16H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate?
ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 295.79 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 711209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).