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

C23H22ClF3N4O2S — CID 54588759

IUPACtert-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
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C(F)(F)F)n1-2
InChIInChI=1S/C23H22ClF3N4O2S/c1-11-12(2)34-20-17(11)18(13-6-8-14(24)9-7-13)28-15(10-16(32)33-22(3,4)5)19-29-30-21(31(19)20)23(25,26)27/h6-9,15H,10H2,1-5H3/t15-/m0/s1
InChIKeyMQIXMONQZBAABB-HNNXBMFYSA-N
MW510.97 g/mol
LogP6.24
Rot. Bonds3

About 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

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 (PubChem CID 54588759) has the molecular formula C23H22ClF3N4O2S and a molecular weight of 510.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID54588759
Molecular FormulaC23H22ClF3N4O2S
Molecular Weight510.97 g/mol
Exact Mass510.11
IUPAC Nametert-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
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C(F)(F)F)n1-2
InChIInChI=1S/C23H22ClF3N4O2S/c1-11-12(2)34-20-17(11)18(13-6-8-14(24)9-7-13)28-15(10-16(32)33-22(3,4)5)19-29-30-21(31(19)20)23(25,26)27/h6-9,15H,10H2,1-5H3/t15-/m0/s1
InChIKeyMQIXMONQZBAABB-HNNXBMFYSA-N
XLogP6.24
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.97
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 54755841
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
N-tert-butyl-2-[(9S)-7-(4-chlorophenyl)-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]acetamide;tert-butyl 2-[(9S)-7-(4-chlorophenyl)-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;methyl 2-[(9S)-4-tert-butyl-7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 162163126
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-[(9S)-7-(4-chlorophenyl)-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;methyl 2-[(9S)-7-(4-chlorophenyl)-4-ethyl-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-4-(hydroxymethyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate;methyl 2-[(9S)-7-(4-chlorophenyl)-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 158585499
propan-2-yl 2-[(9S)-7-(4-chlorophenyl)-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 127026883
tert-butyl 2-[5-(4-chlorophenyl)-2-imino-6,7-dimethyl-1-(2,2,2-trifluoroethanimidoyl)-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 144913658
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
2-[(9R)-7-(4-chlorophenyl)-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]acetamide
CID 124581723
tert-butyl 3-[2-[2-[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-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]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 168737112

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C(F)(F)F)n1-2.
What is the InChIKey of 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?
The InChIKey is MQIXMONQZBAABB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2S/c1-11-12(2)34-20-17(11)18(13-6-8-14(24)9-7-13)28-15(10-16(32)33-22(3,4)5)19-29-30-21(31(19)20)23(25,26)27/h6-9,15H,10H2,1-5H3/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 510.97 g/mol, XLogP of 6.24, 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)-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 is sourced from PubChem (CID 54588759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).