4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile

C14H15N5O2S — CID 164666746

IUPAC4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESC/C(N)=C(\C#N)C(=O)c1sc(N2CCOCC2)c(C#N)c1N
InChIInChI=1S/C14H15N5O2S/c1-8(17)9(6-15)12(20)13-11(18)10(7-16)14(22-13)19-2-4-21-5-3-19/h2-5,17-18H2,1H3/b9-8-
InChIKeyIUFYTKBMQDYCQR-HJWRWDBZSA-N
MW317.37 g/mol
LogP0.98
Rot. Bonds3

About 4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile

4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile (PubChem CID 164666746) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile
PubChem CID164666746
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile
SMILESC/C(N)=C(\C#N)C(=O)c1sc(N2CCOCC2)c(C#N)c1N
InChIInChI=1S/C14H15N5O2S/c1-8(17)9(6-15)12(20)13-11(18)10(7-16)14(22-13)19-2-4-21-5-3-19/h2-5,17-18H2,1H3/b9-8-
InChIKeyIUFYTKBMQDYCQR-HJWRWDBZSA-N
XLogP0.98
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile (CID 164666746) is 4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile is C/C(N)=C(\C#N)C(=O)c1sc(N2CCOCC2)c(C#N)c1N.
What is the InChIKey of 4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
The InChIKey is IUFYTKBMQDYCQR-HJWRWDBZSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-8(17)9(6-15)12(20)13-11(18)10(7-16)14(22-13)19-2-4-21-5-3-19/h2-5,17-18H2,1H3/b9-8-.
What are the key properties of 4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile?
4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile has a molecular weight of 317.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile is sourced from PubChem (CID 164666746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).