1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate

C22H23ClN4O2S — CID 15135987

IUPAC1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate
SMILESCc1nnc2n1-c1sc(C(C)OC(=O)C(C)(C)C)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C22H23ClN4O2S/c1-12(29-21(28)22(3,4)5)17-10-15-19(14-8-6-7-9-16(14)23)24-11-18-26-25-13(2)27(18)20(15)30-17/h6-10,12H,11H2,1-5H3
InChIKeyIUMKXXXSQMJJKX-UHFFFAOYSA-N
MW442.97 g/mol
LogP5.29
Rot. Bonds3

About 1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate

1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 15135987) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate
PubChem CID15135987
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate
SMILESCc1nnc2n1-c1sc(C(C)OC(=O)C(C)(C)C)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C22H23ClN4O2S/c1-12(29-21(28)22(3,4)5)17-10-15-19(14-8-6-7-9-16(14)23)24-11-18-26-25-13(2)27(18)20(15)30-17/h6-10,12H,11H2,1-5H3
InChIKeyIUMKXXXSQMJJKX-UHFFFAOYSA-N
XLogP5.29
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.97
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate (CID 15135987) is 1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate is Cc1nnc2n1-c1sc(C(C)OC(=O)C(C)(C)C)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is IUMKXXXSQMJJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-12(29-21(28)22(3,4)5)17-10-15-19(14-8-6-7-9-16(14)23)24-11-18-26-25-13(2)27(18)20(15)30-17/h6-10,12H,11H2,1-5H3.
What are the key properties of 1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate?
1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 442.97 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15135987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).