tert-butyl (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-pentaene-9-carboxylate

C22H23ClN4O2S — CID 71300862

IUPACtert-butyl (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-pentaene-9-carboxylate
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](C(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C22H23ClN4O2S/c1-11-12(2)30-20-16(11)17(14-7-9-15(23)10-8-14)24-18(21(28)29-22(4,5)6)19-26-25-13(3)27(19)20/h7-10,18H,1-6H3/t18-/m1/s1
InChIKeyDOXYOPGGFSMXOX-GOSISDBHSA-N
MW442.97 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl (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-pentaene-9-carboxylate

tert-butyl (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-pentaene-9-carboxylate (PubChem CID 71300862) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is tert-butyl (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-pentaene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (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-pentaene-9-carboxylate
PubChem CID71300862
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Nametert-butyl (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-pentaene-9-carboxylate
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](C(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C22H23ClN4O2S/c1-11-12(2)30-20-16(11)17(14-7-9-15(23)10-8-14)24-18(21(28)29-22(4,5)6)19-26-25-13(3)27(19)20/h7-10,18H,1-6H3/t18-/m1/s1
InChIKeyDOXYOPGGFSMXOX-GOSISDBHSA-N
XLogP5.14
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (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-pentaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (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-pentaene-9-carboxylate?
The IUPAC name of tert-butyl (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-pentaene-9-carboxylate (CID 71300862) is tert-butyl (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-pentaene-9-carboxylate.
What is the SMILES notation for tert-butyl (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-pentaene-9-carboxylate?
The canonical SMILES for tert-butyl (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-pentaene-9-carboxylate is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](C(=O)OC(C)(C)C)c1nnc(C)n1-2.
What is the InChIKey of tert-butyl (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-pentaene-9-carboxylate?
The InChIKey is DOXYOPGGFSMXOX-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-11-12(2)30-20-16(11)17(14-7-9-15(23)10-8-14)24-18(21(28)29-22(4,5)6)19-26-25-13(3)27(19)20/h7-10,18H,1-6H3/t18-/m1/s1.
What are the key properties of tert-butyl (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-pentaene-9-carboxylate?
tert-butyl (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-pentaene-9-carboxylate has a molecular weight of 442.97 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (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-pentaene-9-carboxylate is sourced from PubChem (CID 71300862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).