(E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one

C17H21N5O2S — CID 143991568

IUPAC(E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one
SMILESNc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN1CCOCC1)C3
InChIInChI=1S/C17H21N5O2S/c18-16-15-12-3-5-22(10-13(12)25-17(15)20-11-19-16)14(23)2-1-4-21-6-8-24-9-7-21/h1-2,11H,3-10H2,(H2,18,19,20)/b2-1+
InChIKeyBPQFRLXQRVMCDA-OWOJBTEDSA-N
MW359.46 g/mol
LogP1.05
Rot. Bonds3

About (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one

(E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 143991568) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one
PubChem CID143991568
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name(E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one
SMILESNc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN1CCOCC1)C3
InChIInChI=1S/C17H21N5O2S/c18-16-15-12-3-5-22(10-13(12)25-17(15)20-11-19-16)14(23)2-1-4-21-6-8-24-9-7-21/h1-2,11H,3-10H2,(H2,18,19,20)/b2-1+
InChIKeyBPQFRLXQRVMCDA-OWOJBTEDSA-N
XLogP1.05
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one?
The IUPAC name of (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one (CID 143991568) is (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one?
The canonical SMILES for (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one is Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN1CCOCC1)C3.
What is the InChIKey of (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one?
The InChIKey is BPQFRLXQRVMCDA-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H21N5O2S/c18-16-15-12-3-5-22(10-13(12)25-17(15)20-11-19-16)14(23)2-1-4-21-6-8-24-9-7-21/h1-2,11H,3-10H2,(H2,18,19,20)/b2-1+.
What are the key properties of (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one?
(E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 359.46 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 143991568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).