12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione

C15H10Cl2N4O2S — CID 139222676

IUPAC12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
SMILESNc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1Cl)C1=C(CSC1=O)N2
InChIInChI=1S/C15H10Cl2N4O2S/c16-6-3-1-2-5(11(6)17)8-9-7(4-24-14(9)23)19-12-10(8)13(22)21-15(18)20-12/h1-3,8H,4H2,(H4,18,19,20,21,22)
InChIKeyWKXWYQCRQMWPNM-UHFFFAOYSA-N
MW381.24 g/mol
LogP2.74
Rot. Bonds1

About 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione

12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione (PubChem CID 139222676) has the molecular formula C15H10Cl2N4O2S and a molecular weight of 381.24 g/mol. Its IUPAC name is 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione.

Molecular Properties

Compound Name12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
PubChem CID139222676
Molecular FormulaC15H10Cl2N4O2S
Molecular Weight381.24 g/mol
Exact Mass379.99
IUPAC Name12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
SMILESNc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1Cl)C1=C(CSC1=O)N2
InChIInChI=1S/C15H10Cl2N4O2S/c16-6-3-1-2-5(11(6)17)8-9-7(4-24-14(9)23)19-12-10(8)13(22)21-15(18)20-12/h1-3,8H,4H2,(H4,18,19,20,21,22)
InChIKeyWKXWYQCRQMWPNM-UHFFFAOYSA-N
XLogP2.74
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
The IUPAC name of 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione (CID 139222676) is 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione.
What is the SMILES notation for 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
The canonical SMILES for 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione is Nc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1Cl)C1=C(CSC1=O)N2.
What is the InChIKey of 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
The InChIKey is WKXWYQCRQMWPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O2S/c16-6-3-1-2-5(11(6)17)8-9-7(4-24-14(9)23)19-12-10(8)13(22)21-15(18)20-12/h1-3,8H,4H2,(H4,18,19,20,21,22).
What are the key properties of 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione has a molecular weight of 381.24 g/mol, XLogP of 2.74, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-8-(2,3-dichlorophenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione is sourced from PubChem (CID 139222676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).