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

C10H13N3O2S — CID 2512472

IUPACethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
SMILESCCNc1sc(C(=O)OCC)c(N)c1C#N
InChIInChI=1S/C10H13N3O2S/c1-3-13-9-6(5-11)7(12)8(16-9)10(14)15-4-2/h13H,3-4,12H2,1-2H3
InChIKeyHMIQCJAVDMBMET-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.81
Rot. Bonds4

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

ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate (PubChem CID 2512472) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
PubChem CID2512472
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Nameethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate
SMILESCCNc1sc(C(=O)OCC)c(N)c1C#N
InChIInChI=1S/C10H13N3O2S/c1-3-13-9-6(5-11)7(12)8(16-9)10(14)15-4-2/h13H,3-4,12H2,1-2H3
InChIKeyHMIQCJAVDMBMET-UHFFFAOYSA-N
XLogP1.81
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate (CID 2512472) is ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate is CCNc1sc(C(=O)OCC)c(N)c1C#N.
What is the InChIKey of ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate?
The InChIKey is HMIQCJAVDMBMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-3-13-9-6(5-11)7(12)8(16-9)10(14)15-4-2/h13H,3-4,12H2,1-2H3.
What are the key properties of ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate?
ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyano-5-(ethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2512472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).