ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate

C24H28N4O3S — CID 45133228

IUPACethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
SMILESC=C(C)CSc1nn(CC(=O)OCC)c2nc3c(c(=O)n12)C(C)(CC)Cc1ccccc1-3
InChIInChI=1S/C24H28N4O3S/c1-6-24(5)12-16-10-8-9-11-17(16)20-19(24)21(30)28-22(25-20)27(13-18(29)31-7-2)26-23(28)32-14-15(3)4/h8-11H,3,6-7,12-14H2,1-2,4-5H3
InChIKeyDRKMRHIWVYZGDX-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.01
Rot. Bonds7

About ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate

ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate (PubChem CID 45133228) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
PubChem CID45133228
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Nameethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate
SMILESC=C(C)CSc1nn(CC(=O)OCC)c2nc3c(c(=O)n12)C(C)(CC)Cc1ccccc1-3
InChIInChI=1S/C24H28N4O3S/c1-6-24(5)12-16-10-8-9-11-17(16)20-19(24)21(30)28-22(25-20)27(13-18(29)31-7-2)26-23(28)32-14-15(3)4/h8-11H,3,6-7,12-14H2,1-2,4-5H3
InChIKeyDRKMRHIWVYZGDX-UHFFFAOYSA-N
XLogP4.01
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate?
The IUPAC name of ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate (CID 45133228) is ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate.
What is the SMILES notation for ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate?
The canonical SMILES for ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate is C=C(C)CSc1nn(CC(=O)OCC)c2nc3c(c(=O)n12)C(C)(CC)Cc1ccccc1-3.
What is the InChIKey of ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate?
The InChIKey is DRKMRHIWVYZGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-6-24(5)12-16-10-8-9-11-17(16)20-19(24)21(30)28-22(25-20)27(13-18(29)31-7-2)26-23(28)32-14-15(3)4/h8-11H,3,6-7,12-14H2,1-2,4-5H3.
What are the key properties of ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate?
ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate has a molecular weight of 452.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[9-ethyl-9-methyl-13-(2-methylprop-2-enylsulfanyl)-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetate is sourced from PubChem (CID 45133228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).