10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one

C17H25N7OS — CID 10474610

IUPAC10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one
SMILESCN(C)CCNc1nnc(NCCN(C)C)c2c(=O)c3sccc3[nH]c12
InChIInChI=1S/C17H25N7OS/c1-23(2)8-6-18-16-12-13(17(22-21-16)19-7-9-24(3)4)20-11-5-10-26-15(11)14(12)25/h5,10H,6-9H2,1-4H3,(H,18,21)(H,19,22)(H,20,25)
InChIKeyHQFOZOLTOOPHDC-UHFFFAOYSA-N
MW375.50 g/mol
LogP1.48
Rot. Bonds8

About 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one

10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one (PubChem CID 10474610) has the molecular formula C17H25N7OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one
PubChem CID10474610
Molecular FormulaC17H25N7OS
Molecular Weight375.50 g/mol
Exact Mass375.18
IUPAC Name10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one
SMILESCN(C)CCNc1nnc(NCCN(C)C)c2c(=O)c3sccc3[nH]c12
InChIInChI=1S/C17H25N7OS/c1-23(2)8-6-18-16-12-13(17(22-21-16)19-7-9-24(3)4)20-11-5-10-26-15(11)14(12)25/h5,10H,6-9H2,1-4H3,(H,18,21)(H,19,22)(H,20,25)
InChIKeyHQFOZOLTOOPHDC-UHFFFAOYSA-N
XLogP1.48
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one?
The IUPAC name of 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one (CID 10474610) is 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one is CN(C)CCNc1nnc(NCCN(C)C)c2c(=O)c3sccc3[nH]c12.
What is the InChIKey of 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one?
The InChIKey is HQFOZOLTOOPHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7OS/c1-23(2)8-6-18-16-12-13(17(22-21-16)19-7-9-24(3)4)20-11-5-10-26-15(11)14(12)25/h5,10H,6-9H2,1-4H3,(H,18,21)(H,19,22)(H,20,25).
What are the key properties of 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one?
10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one has a molecular weight of 375.50 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-bis[2-(dimethylamino)ethylamino]-6-thia-2,11,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 10474610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).