8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C23H17F3N4O2S2 — CID 50770693

IUPAC8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCOc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3cccc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C23H17F3N4O2S2/c1-32-18-8-3-2-6-15(18)12-29-20(31)19-17(9-10-33-19)30-21(29)27-28-22(30)34-13-14-5-4-7-16(11-14)23(24,25)26/h2-11H,12-13H2,1H3
InChIKeyBXCLBLRAJQYNKH-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.47
Rot. Bonds6

About 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 50770693) has the molecular formula C23H17F3N4O2S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID50770693
Molecular FormulaC23H17F3N4O2S2
Molecular Weight502.54 g/mol
Exact Mass502.07
IUPAC Name8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCOc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3cccc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C23H17F3N4O2S2/c1-32-18-8-3-2-6-15(18)12-29-20(31)19-17(9-10-33-19)30-21(29)27-28-22(30)34-13-14-5-4-7-16(11-14)23(24,25)26/h2-11H,12-13H2,1H3
InChIKeyBXCLBLRAJQYNKH-UHFFFAOYSA-N
XLogP5.47
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Related Compounds

8-[(2-methoxyphenyl)methyl]-12-[(3-methylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770607
12-[(3-bromophenyl)methylsulfanyl]-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770694
8-propyl-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770659
8-[(2-methoxyphenyl)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074501
8-(2-phenylpropyl)-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770352
12-butylsulfanyl-8-[(2-methoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770780
8-[(2-ethoxyphenyl)methyl]-12-[(2-fluorophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770329
8-benzyl-12-[(3-bromophenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770369
8-[(2-ethoxyphenyl)methyl]-12-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50743157
4-[(4-fluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298524
12-[(3-chlorophenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770523
12-[(2-chlorophenyl)methylsulfanyl]-8-[(4-fluorophenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770750

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 50770693) is 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is COc1ccccc1Cn1c(=O)c2sccc2n2c(SCc3cccc(C(F)(F)F)c3)nnc12.
What is the InChIKey of 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is BXCLBLRAJQYNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2S2/c1-32-18-8-3-2-6-15(18)12-29-20(31)19-17(9-10-33-19)30-21(29)27-28-22(30)34-13-14-5-4-7-16(11-14)23(24,25)26/h2-11H,12-13H2,1H3.
What are the key properties of 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 502.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methoxyphenyl)methyl]-12-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 50770693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).