tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C24H25F3N4O2S — CID 152965027

IUPACtert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCc1ccc(C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C(F)(F)F)n3-c3sc(C)c(C)c32)cc1
InChIInChI=1S/C24H25F3N4O2S/c1-12-7-9-15(10-8-12)19-18-13(2)14(3)34-21(18)31-20(29-30-22(31)24(25,26)27)16(28-19)11-17(32)33-23(4,5)6/h7-10,16H,11H2,1-6H3/t16-/m0/s1
InChIKeyURIODYVSHLSTRJ-INIZCTEOSA-N
MW490.55 g/mol
LogP5.90
Rot. Bonds3

About tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 152965027) has the molecular formula C24H25F3N4O2S and a molecular weight of 490.55 g/mol. Its IUPAC name is tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
PubChem CID152965027
Molecular FormulaC24H25F3N4O2S
Molecular Weight490.55 g/mol
Exact Mass490.17
IUPAC Nametert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCc1ccc(C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C(F)(F)F)n3-c3sc(C)c(C)c32)cc1
InChIInChI=1S/C24H25F3N4O2S/c1-12-7-9-15(10-8-12)19-18-13(2)14(3)34-21(18)31-20(29-30-22(31)24(25,26)27)16(28-19)11-17(32)33-23(4,5)6/h7-10,16H,11H2,1-6H3/t16-/m0/s1
InChIKeyURIODYVSHLSTRJ-INIZCTEOSA-N
XLogP5.90
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 54588759
tert-butyl 2-[(9S)-7-(4-aminophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 139482487
tert-butyl 2-[(9R)-4,5,13-trimethyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 126619973
tert-butyl 2-[7-[4-(4-aminophenyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 177092983
tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479250
tert-butyl 2-[7-[4-(4-aminobut-3-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146478912
tert-butyl 2-[(9S)-7-[4-[(E)-4-amino-2-methylbut-2-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479179
tert-butyl 2-[(9R)-7-[4-[4-(hydroxyamino)but-1-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 162455324
tert-butyl 2-[7-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479098
tert-butyl 2-[(9S)-7-[4-[(Z)-4-(hydroxyamino)but-3-enyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479253
tert-butyl 2-[(9S)-7-[4-(3-acetamidoprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146478897
tert-butyl 2-[7-[4-[3-(diaminomethylideneamino)prop-1-ynyl]phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 146479085

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The IUPAC name of tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 152965027) is tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is Cc1ccc(C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C(F)(F)F)n3-c3sc(C)c(C)c32)cc1.
What is the InChIKey of tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The InChIKey is URIODYVSHLSTRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25F3N4O2S/c1-12-7-9-15(10-8-12)19-18-13(2)14(3)34-21(18)31-20(29-30-22(31)24(25,26)27)16(28-19)11-17(32)33-23(4,5)6/h7-10,16H,11H2,1-6H3/t16-/m0/s1.
What are the key properties of tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 490.55 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(9S)-4,5-dimethyl-7-(4-methylphenyl)-13-(trifluoromethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 152965027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).