(E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one

C15H17ClN4OS — CID 59586930

IUPAC(E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C15H17ClN4OS/c1-19(2)6-3-4-12(21)20-7-5-10-11(8-20)22-15-13(10)14(16)17-9-18-15/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyYYALAQXKMBNXBC-ONEGZZNKSA-N
MW336.85 g/mol
LogP2.35
Rot. Bonds3

About (E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one

(E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 59586930) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is (E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID59586930
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name(E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1
InChIInChI=1S/C15H17ClN4OS/c1-19(2)6-3-4-12(21)20-7-5-10-11(8-20)22-15-13(10)14(16)17-9-18-15/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyYYALAQXKMBNXBC-ONEGZZNKSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-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-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one (CID 59586930) is (E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(Cl)c23)C1.
What is the InChIKey of (E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is YYALAQXKMBNXBC-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-19(2)6-3-4-12(21)20-7-5-10-11(8-20)22-15-13(10)14(16)17-9-18-15/h3-4,9H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one?
(E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 336.85 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 59586930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).