4-[5-[(2-chloro-6-methylphenoxy)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

C24H15ClF3N5O2S — CID 19589785

IUPAC4-[5-[(2-chloro-6-methylphenoxy)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
SMILESCc1cccc(Cl)c1OCc1ccc(-c2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)o1
InChIInChI=1S/C24H15ClF3N5O2S/c1-11-4-3-5-14(25)19(11)34-9-13-6-7-15(35-13)21-31-22-20-18(29-10-33(22)32-21)17-12(2)8-16(24(26,27)28)30-23(17)36-20/h3-8,10H,9H2,1-2H3
InChIKeyCXPZCJGZZYRVNT-UHFFFAOYSA-N
MW529.93 g/mol
LogP7.02
Rot. Bonds4

About 4-[5-[(2-chloro-6-methylphenoxy)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

4-[5-[(2-chloro-6-methylphenoxy)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 (PubChem CID 19589785) has the molecular formula C24H15ClF3N5O2S and a molecular weight of 529.93 g/mol. Its IUPAC name is 4-[5-[(2-chloro-6-methylphenoxy)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.

Molecular Properties

Compound Name4-[5-[(2-chloro-6-methylphenoxy)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
PubChem CID19589785
Molecular FormulaC24H15ClF3N5O2S
Molecular Weight529.93 g/mol
Exact Mass529.06
IUPAC Name4-[5-[(2-chloro-6-methylphenoxy)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
SMILESCc1cccc(Cl)c1OCc1ccc(-c2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)o1
InChIInChI=1S/C24H15ClF3N5O2S/c1-11-4-3-5-14(25)19(11)34-9-13-6-7-15(35-13)21-31-22-20-18(29-10-33(22)32-21)17-12(2)8-16(24(26,27)28)30-23(17)36-20/h3-8,10H,9H2,1-2H3
InChIKeyCXPZCJGZZYRVNT-UHFFFAOYSA-N
XLogP7.02
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.93
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(2-chloro-6-methylphenoxy)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloro-6-methylphenoxy)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?
The IUPAC name of 4-[5-[(2-chloro-6-methylphenoxy)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 19589785) is 4-[5-[(2-chloro-6-methylphenoxy)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.
What is the SMILES notation for 4-[5-[(2-chloro-6-methylphenoxy)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?
The canonical SMILES for 4-[5-[(2-chloro-6-methylphenoxy)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 is Cc1cccc(Cl)c1OCc1ccc(-c2nc3c4sc5nc(C(F)(F)F)cc(C)c5c4ncn3n2)o1.
What is the InChIKey of 4-[5-[(2-chloro-6-methylphenoxy)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?
The InChIKey is CXPZCJGZZYRVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N5O2S/c1-11-4-3-5-14(25)19(11)34-9-13-6-7-15(35-13)21-31-22-20-18(29-10-33(22)32-21)17-12(2)8-16(24(26,27)28)30-23(17)36-20/h3-8,10H,9H2,1-2H3.
What are the key properties of 4-[5-[(2-chloro-6-methylphenoxy)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?
4-[5-[(2-chloro-6-methylphenoxy)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 has a molecular weight of 529.93 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloro-6-methylphenoxy)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 is sourced from PubChem (CID 19589785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).