11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C23H16N6O4S — CID 19589227

About 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19589227) has the molecular formula C23H16N6O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

• Compound Name: 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
• PubChem CID: 19589227
• Molecular Formula: C23H16N6O4S
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.10
• IUPAC Name: 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
• SMILES: Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccccc4[N+](=O)[O-])o3)nc12
• InChI: InChI=1S/C23H16N6O4S/c1-12-9-13(2)25-23-18(12)19-20(34-23)22-26-21(27-28(22)11-24-19)17-8-7-14(33-17)10-32-16-6-4-3-5-15(16)29(30)31/h3-9,11H,10H2,1-2H3
• InChIKey: HHEFVXJIBWZTFK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 121.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?

The IUPAC name of 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19589227) is 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

What is the SMILES notation for 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?

The canonical SMILES for 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(COc4ccccc4[N+](=O)[O-])o3)nc12.

What is the InChIKey of 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?

The InChIKey is HHEFVXJIBWZTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O4S/c1-12-9-13(2)25-23-18(12)19-20(34-23)22-26-21(27-28(22)11-24-19)17-8-7-14(33-17)10-32-16-6-4-3-5-15(16)29(30)31/h3-9,11H,10H2,1-2H3.

What are the key properties of 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?

11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 472.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19589227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).