11-methyl-4-[5-[(4-propylphenoxy)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

C26H20F3N5O2S — CID 19589943

IUPAC11-methyl-4-[5-[(4-propylphenoxy)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
SMILESCCCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)cc1
InChIInChI=1S/C26H20F3N5O2S/c1-3-4-15-5-7-16(8-6-15)35-12-17-9-10-18(36-17)23-32-24-22-21(30-13-34(24)33-23)20-14(2)11-19(26(27,28)29)31-25(20)37-22/h5-11,13H,3-4,12H2,1-2H3
InChIKeyHAUOFXSNPOXLJW-UHFFFAOYSA-N
MW523.54 g/mol
LogP7.01
Rot. Bonds6

About 11-methyl-4-[5-[(4-propylphenoxy)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-propylphenoxy)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 19589943) has the molecular formula C26H20F3N5O2S and a molecular weight of 523.54 g/mol. Its IUPAC name is 11-methyl-4-[5-[(4-propylphenoxy)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-[(4-propylphenoxy)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 CID19589943
Molecular FormulaC26H20F3N5O2S
Molecular Weight523.54 g/mol
Exact Mass523.13
IUPAC Name11-methyl-4-[5-[(4-propylphenoxy)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
SMILESCCCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)cc1
InChIInChI=1S/C26H20F3N5O2S/c1-3-4-15-5-7-16(8-6-15)35-12-17-9-10-18(36-17)23-32-24-22-21(30-13-34(24)33-23)20-14(2)11-19(26(27,28)29)31-25(20)37-22/h5-11,13H,3-4,12H2,1-2H3
InChIKeyHAUOFXSNPOXLJW-UHFFFAOYSA-N
XLogP7.01
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-methyl-4-[5-[(4-propylphenoxy)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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Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-[5-[(4-propylphenoxy)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-propylphenoxy)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 19589943) is 11-methyl-4-[5-[(4-propylphenoxy)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-propylphenoxy)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-propylphenoxy)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 CCCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)cc1.
What is the InChIKey of 11-methyl-4-[5-[(4-propylphenoxy)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 HAUOFXSNPOXLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2S/c1-3-4-15-5-7-16(8-6-15)35-12-17-9-10-18(36-17)23-32-24-22-21(30-13-34(24)33-23)20-14(2)11-19(26(27,28)29)31-25(20)37-22/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 11-methyl-4-[5-[(4-propylphenoxy)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-propylphenoxy)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 523.54 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-[5-[(4-propylphenoxy)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 19589943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).