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

C19H17N7O2S2 — CID 44583002

IUPAC11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one
SMILESNc1[nH]c(=S)[nH]c2nc3nc(=S)[nH]c(=O)c3c(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C19H17N7O2S2/c20-14-12-11(9-1-3-10(4-2-9)26-5-7-28-8-6-26)13-16(24-19(30)25-17(13)27)22-15(12)23-18(29)21-14/h1-4H,5-8H2,(H5,20,21,22,23,24,25,27,29,30)
InChIKeyUNRZPCSTVZRONW-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.67
Rot. Bonds2

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

11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one (PubChem CID 44583002) has the molecular formula C19H17N7O2S2 and a molecular weight of 439.53 g/mol. Its IUPAC name is 11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one.

Molecular Properties

Compound Name11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one
PubChem CID44583002
Molecular FormulaC19H17N7O2S2
Molecular Weight439.53 g/mol
Exact Mass439.09
IUPAC Name11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one
SMILESNc1[nH]c(=S)[nH]c2nc3nc(=S)[nH]c(=O)c3c(-c3ccc(N4CCOCC4)cc3)c12
InChIInChI=1S/C19H17N7O2S2/c20-14-12-11(9-1-3-10(4-2-9)26-5-7-28-8-6-26)13-16(24-19(30)25-17(13)27)22-15(12)23-18(29)21-14/h1-4H,5-8H2,(H5,20,21,22,23,24,25,27,29,30)
InChIKeyUNRZPCSTVZRONW-UHFFFAOYSA-N
XLogP2.67
TPSA128.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.67
H-Bond Donors ≤ 54
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)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one?
The IUPAC name of 11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one (CID 44583002) is 11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one.
What is the SMILES notation for 11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one?
The canonical SMILES for 11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one is Nc1[nH]c(=S)[nH]c2nc3nc(=S)[nH]c(=O)c3c(-c3ccc(N4CCOCC4)cc3)c12.
What is the InChIKey of 11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one?
The InChIKey is UNRZPCSTVZRONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2S2/c20-14-12-11(9-1-3-10(4-2-9)26-5-7-28-8-6-26)13-16(24-19(30)25-17(13)27)22-15(12)23-18(29)21-14/h1-4H,5-8H2,(H5,20,21,22,23,24,25,27,29,30).
What are the key properties of 11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one?
11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one has a molecular weight of 439.53 g/mol, XLogP of 2.67, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-9-(4-morpholin-4-ylphenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3,8,10-tetraen-7-one is sourced from PubChem (CID 44583002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).