methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate

C9H11N3O2S — CID 2806406

IUPACmethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
SMILESCCNc1sc(C(=O)OC)c(N)c1C#N
InChIInChI=1S/C9H11N3O2S/c1-3-12-8-5(4-10)6(11)7(15-8)9(13)14-2/h12H,3,11H2,1-2H3
InChIKeyQPHVYXHVRRSXDS-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.42
Rot. Bonds3

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

methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate (PubChem CID 2806406) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
PubChem CID2806406
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Namemethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
SMILESCCNc1sc(C(=O)OC)c(N)c1C#N
InChIInChI=1S/C9H11N3O2S/c1-3-12-8-5(4-10)6(11)7(15-8)9(13)14-2/h12H,3,11H2,1-2H3
InChIKeyQPHVYXHVRRSXDS-UHFFFAOYSA-N
XLogP1.42
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate (CID 2806406) is methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate is CCNc1sc(C(=O)OC)c(N)c1C#N.
What is the InChIKey of methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate?
The InChIKey is QPHVYXHVRRSXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-3-12-8-5(4-10)6(11)7(15-8)9(13)14-2/h12H,3,11H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate has a molecular weight of 225.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2806406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).