4-(2-methoxyphenyl)-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

C19H12F3N5OS — CID 50754318

IUPAC4-(2-methoxyphenyl)-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
SMILESCOc1ccccc1-c1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1
InChIInChI=1S/C19H12F3N5OS/c1-9-7-12(19(20,21)22)24-18-13(9)14-15(29-18)17-25-16(26-27(17)8-23-14)10-5-3-4-6-11(10)28-2/h3-8H,1-2H3
InChIKeyABPPYVXMAJVJPX-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.89
Rot. Bonds2

About 4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 50754318) has the molecular formula C19H12F3N5OS and a molecular weight of 415.40 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 CID50754318
Molecular FormulaC19H12F3N5OS
Molecular Weight415.40 g/mol
Exact Mass415.07
IUPAC Name4-(2-methoxyphenyl)-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
SMILESCOc1ccccc1-c1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1
InChIInChI=1S/C19H12F3N5OS/c1-9-7-12(19(20,21)22)24-18-13(9)14-15(29-18)17-25-16(26-27(17)8-23-14)10-5-3-4-6-11(10)28-2/h3-8H,1-2H3
InChIKeyABPPYVXMAJVJPX-UHFFFAOYSA-N
XLogP4.89
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(2-methoxyphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 50754318) is 4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 COc1ccccc1-c1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3ncn2n1.
What is the InChIKey of 4-(2-methoxyphenyl)-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 ABPPYVXMAJVJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5OS/c1-9-7-12(19(20,21)22)24-18-13(9)14-15(29-18)17-25-16(26-27(17)8-23-14)10-5-3-4-6-11(10)28-2/h3-8H,1-2H3.
What are the key properties of 4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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 415.40 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-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 50754318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).