11-methyl-4-[5-[(3-methyl-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

C24H15F3N6O4S — CID 19590172

IUPAC11-methyl-4-[5-[(3-methyl-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
SMILESCc1cc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H15F3N6O4S/c1-11-7-13(3-5-15(11)33(34)35)36-9-14-4-6-16(37-14)21-30-22-20-19(28-10-32(22)31-21)18-12(2)8-17(24(25,26)27)29-23(18)38-20/h3-8,10H,9H2,1-2H3
InChIKeyMZBODNJSHLMMPL-UHFFFAOYSA-N
MW540.48 g/mol
LogP6.27
Rot. Bonds5

About 11-methyl-4-[5-[(3-methyl-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-[(3-methyl-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 19590172) has the molecular formula C24H15F3N6O4S and a molecular weight of 540.48 g/mol. Its IUPAC name is 11-methyl-4-[5-[(3-methyl-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 Name11-methyl-4-[5-[(3-methyl-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 CID19590172
Molecular FormulaC24H15F3N6O4S
Molecular Weight540.48 g/mol
Exact Mass540.08
IUPAC Name11-methyl-4-[5-[(3-methyl-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
SMILESCc1cc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H15F3N6O4S/c1-11-7-13(3-5-15(11)33(34)35)36-9-14-4-6-16(37-14)21-30-22-20-19(28-10-32(22)31-21)18-12(2)8-17(24(25,26)27)29-23(18)38-20/h3-8,10H,9H2,1-2H3
InChIKeyMZBODNJSHLMMPL-UHFFFAOYSA-N
XLogP6.27
TPSA121.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.48
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 11-methyl-4-[5-[(3-methyl-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 with MolForge

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Related Compounds

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
11-methyl-4-[5-[(3-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 19589913
4-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-11-methyl-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 19498053
4-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-11-methyl-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 19589409
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
13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)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 19590227
4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-11-methyl-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 19590163
methyl 12-methyl-4-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19573588
13-(difluoromethyl)-4-[5-[(4-fluorophenoxy)methyl]furan-2-yl]-11-methyl-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 19589189
11-methyl-4-[(3-methyl-4-nitropyrazol-1-yl)methyl]-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 19498145
4-[(3,5-dimethylphenoxy)methyl]-11-methyl-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 46271080
11-methyl-4-[2-(4-nitropyrazol-1-yl)ethyl]-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 19498099

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-[5-[(3-methyl-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-[(3-methyl-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 19590172) is 11-methyl-4-[5-[(3-methyl-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-[(3-methyl-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-[(3-methyl-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(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 11-methyl-4-[5-[(3-methyl-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 MZBODNJSHLMMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N6O4S/c1-11-7-13(3-5-15(11)33(34)35)36-9-14-4-6-16(37-14)21-30-22-20-19(28-10-32(22)31-21)18-12(2)8-17(24(25,26)27)29-23(18)38-20/h3-8,10H,9H2,1-2H3.
What are the key properties of 11-methyl-4-[5-[(3-methyl-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-[(3-methyl-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 540.48 g/mol, XLogP of 6.27, 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-[(3-methyl-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 19590172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).