11-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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

C23H13F3N6O4S — CID 19589282

About 11-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 19589282) has the molecular formula C23H13F3N6O4S and a molecular weight of 526.46 g/mol. Its IUPAC name is 11-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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: 19589282
• Molecular Formula: C23H13F3N6O4S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.07
• IUPAC Name: 11-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc([N+](=O)[O-])cc6)o5)nc34)c12
• InChI: InChI=1S/C23H13F3N6O4S/c1-11-8-16(23(24,25)26)28-22-17(11)18-19(37-22)21-29-20(30-31(21)10-27-18)15-7-6-14(36-15)9-35-13-4-2-12(3-5-13)32(33)34/h2-8,10H,9H2,1H3
• InChIKey: FXVSRTYDFCZKBJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 121.48 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	5.96
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-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 19589282) is 11-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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(F)(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc([N+](=O)[O-])cc6)o5)nc34)c12.

What is the InChIKey of 11-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 FXVSRTYDFCZKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N6O4S/c1-11-8-16(23(24,25)26)28-22-17(11)18-19(37-22)21-29-20(30-31(21)10-27-18)15-7-6-14(36-15)9-35-13-4-2-12(3-5-13)32(33)34/h2-8,10H,9H2,1H3.

What are the key properties of 11-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 526.46 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-4-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-13-(trifluoromethyl)-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 19589282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).