11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one

C19H17N7O2S — CID 135857539

IUPAC11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one
SMILESNc1[nH]cnc2nc3nc(=S)[nH]c(=O)c3c(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C19H17N7O2S/c20-15-13-12(10-1-3-11(4-2-10)26-5-7-28-8-6-26)14-17(23-16(13)22-9-21-15)24-19(29)25-18(14)27/h1-4,9H,5-8H2,(H4,20,21,22,23,24,25,27,29)
InChIKeyWRGVVMYBUZETOO-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.01
Rot. Bonds2

About 11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one

11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one (PubChem CID 135857539) has the molecular formula C19H17N7O2S and a molecular weight of 407.46 g/mol. Its IUPAC name is 11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one.

Molecular Properties

Compound Name11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one
PubChem CID135857539
Molecular FormulaC19H17N7O2S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one
SMILESNc1[nH]cnc2nc3nc(=S)[nH]c(=O)c3c(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C19H17N7O2S/c20-15-13-12(10-1-3-11(4-2-10)26-5-7-28-8-6-26)14-17(23-16(13)22-9-21-15)24-19(29)25-18(14)27/h1-4,9H,5-8H2,(H4,20,21,22,23,24,25,27,29)
InChIKeyWRGVVMYBUZETOO-UHFFFAOYSA-N
XLogP2.01
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one?
The IUPAC name of 11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one (CID 135857539) is 11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one.
What is the SMILES notation for 11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one?
The canonical SMILES for 11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one is Nc1[nH]cnc2nc3nc(=S)[nH]c(=O)c3c(-c3ccc(N4CCOCC4)cc3)c12.
What is the InChIKey of 11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one?
The InChIKey is WRGVVMYBUZETOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2S/c20-15-13-12(10-1-3-11(4-2-10)26-5-7-28-8-6-26)14-17(23-16(13)22-9-21-15)24-19(29)25-18(14)27/h1-4,9H,5-8H2,(H4,20,21,22,23,24,25,27,29).
What are the key properties of 11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one?
11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one has a molecular weight of 407.46 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-9-(4-morpholin-4-ylphenyl)-5-sulfanylidene-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10,13-pentaen-7-one is sourced from PubChem (CID 135857539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).