methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate

C13H10N2O2S — CID 11994774

IUPACmethyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(C#N)cc2)cc1N
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)12-10(15)6-11(18-12)9-4-2-8(7-14)3-5-9/h2-6H,15H2,1H3
InChIKeyAEMJBZUOFVMJAC-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.66
Rot. Bonds2

About methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate

methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate (PubChem CID 11994774) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
PubChem CID11994774
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Namemethyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccc(C#N)cc2)cc1N
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)12-10(15)6-11(18-12)9-4-2-8(7-14)3-5-9/h2-6H,15H2,1H3
InChIKeyAEMJBZUOFVMJAC-UHFFFAOYSA-N
XLogP2.66
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate (CID 11994774) is methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(C#N)cc2)cc1N.
What is the InChIKey of methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate?
The InChIKey is AEMJBZUOFVMJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-17-13(16)12-10(15)6-11(18-12)9-4-2-8(7-14)3-5-9/h2-6H,15H2,1H3.
What are the key properties of methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate?
methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate has a molecular weight of 258.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 11994774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).