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

C15H11ClN6OS2 — CID 6320732

IUPAC11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one
SMILESNc1[nH]c(=S)nc2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C15H11ClN6OS2/c16-6-3-1-5(2-4-6)7-8-10(17)18-14(24)20-11(8)19-12-9(7)13(23)22-15(25)21-12/h1-4,7H,(H6,17,18,19,20,21,22,23,24,25)
InChIKeyYHHPKHDMALXOMB-UHFFFAOYSA-N
MW390.88 g/mol
LogP3.36
Rot. Bonds1

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

11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one (PubChem CID 6320732) has the molecular formula C15H11ClN6OS2 and a molecular weight of 390.88 g/mol. Its IUPAC name is 11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one.

Molecular Properties

Compound Name11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one
PubChem CID6320732
Molecular FormulaC15H11ClN6OS2
Molecular Weight390.88 g/mol
Exact Mass390.01
IUPAC Name11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one
SMILESNc1[nH]c(=S)nc2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C15H11ClN6OS2/c16-6-3-1-5(2-4-6)7-8-10(17)18-14(24)20-11(8)19-12-9(7)13(23)22-15(25)21-12/h1-4,7H,(H6,17,18,19,20,21,22,23,24,25)
InChIKeyYHHPKHDMALXOMB-UHFFFAOYSA-N
XLogP3.36
TPSA115.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 53.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one?
The IUPAC name of 11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one (CID 6320732) is 11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one.
What is the SMILES notation for 11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one?
The canonical SMILES for 11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one is Nc1[nH]c(=S)nc2c1C(c1ccc(Cl)cc1)c1c([nH]c(=S)[nH]c1=O)N2.
What is the InChIKey of 11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one?
The InChIKey is YHHPKHDMALXOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6OS2/c16-6-3-1-5(2-4-6)7-8-10(17)18-14(24)20-11(8)19-12-9(7)13(23)22-15(25)21-12/h1-4,7H,(H6,17,18,19,20,21,22,23,24,25).
What are the key properties of 11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one?
11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one has a molecular weight of 390.88 g/mol, XLogP of 3.36, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-9-(4-chlorophenyl)-5,13-bis(sulfanylidene)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one is sourced from PubChem (CID 6320732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).