methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate

C14H19N3O3S — CID 103509892

IUPACmethyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate
SMILESCCN(CC1CCCO1)c1sc(C(=O)OC)c(N)c1C#N
InChIInChI=1S/C14H19N3O3S/c1-3-17(8-9-5-4-6-20-9)13-10(7-15)11(16)12(21-13)14(18)19-2/h9H,3-6,8,16H2,1-2H3
InChIKeyVRIQFIKFXGQMHY-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.99
Rot. Bonds5

About methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate

methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate (PubChem CID 103509892) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate
PubChem CID103509892
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Namemethyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate
SMILESCCN(CC1CCCO1)c1sc(C(=O)OC)c(N)c1C#N
InChIInChI=1S/C14H19N3O3S/c1-3-17(8-9-5-4-6-20-9)13-10(7-15)11(16)12(21-13)14(18)19-2/h9H,3-6,8,16H2,1-2H3
InChIKeyVRIQFIKFXGQMHY-UHFFFAOYSA-N
XLogP1.99
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate (CID 103509892) is methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate is CCN(CC1CCCO1)c1sc(C(=O)OC)c(N)c1C#N.
What is the InChIKey of methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate?
The InChIKey is VRIQFIKFXGQMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-17(8-9-5-4-6-20-9)13-10(7-15)11(16)12(21-13)14(18)19-2/h9H,3-6,8,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate?
methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-5-[ethyl(oxolan-2-ylmethyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 103509892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).