(E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one

C15H17F2N5OS — CID 143991595

IUPAC(E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1Cc2sc3ncnc(N)c3c2CC1(F)F
InChIInChI=1S/C15H17F2N5OS/c1-21(2)5-3-4-11(23)22-7-10-9(6-15(22,16)17)12-13(18)19-8-20-14(12)24-10/h3-4,8H,5-7H2,1-2H3,(H2,18,19,20)/b4-3+
InChIKeyYMHOUGZBRAPCIO-ONEGZZNKSA-N
MW353.40 g/mol
LogP1.87
Rot. Bonds3

About (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one

(E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 143991595) has the molecular formula C15H17F2N5OS and a molecular weight of 353.40 g/mol. Its IUPAC name is (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID143991595
Molecular FormulaC15H17F2N5OS
Molecular Weight353.40 g/mol
Exact Mass353.11
IUPAC Name(E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1Cc2sc3ncnc(N)c3c2CC1(F)F
InChIInChI=1S/C15H17F2N5OS/c1-21(2)5-3-4-11(23)22-7-10-9(6-15(22,16)17)12-13(18)19-8-20-14(12)24-10/h3-4,8H,5-7H2,1-2H3,(H2,18,19,20)/b4-3+
InChIKeyYMHOUGZBRAPCIO-ONEGZZNKSA-N
XLogP1.87
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one (CID 143991595) is (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(N)c3c2CC1(F)F.
What is the InChIKey of (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is YMHOUGZBRAPCIO-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H17F2N5OS/c1-21(2)5-3-4-11(23)22-7-10-9(6-15(22,16)17)12-13(18)19-8-20-14(12)24-10/h3-4,8H,5-7H2,1-2H3,(H2,18,19,20)/b4-3+.
What are the key properties of (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one?
(E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 353.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-amino-12,12-difluoro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 143991595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).