ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate

C24H27N3O4S — CID 3524251

IUPACethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(CC)C3
InChIInChI=1S/C24H27N3O4S/c1-5-24(4)12-19-16(13-31-24)11-18-21(25-19)26-23(32-14-20(28)30-6-2)27(22(18)29)17-9-7-15(3)8-10-17/h7-11H,5-6,12-14H2,1-4H3
InChIKeyVRQCVKLAISQZNY-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.99
Rot. Bonds6

About ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate

ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate (PubChem CID 3524251) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate
PubChem CID3524251
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(CC)C3
InChIInChI=1S/C24H27N3O4S/c1-5-24(4)12-19-16(13-31-24)11-18-21(25-19)26-23(32-14-20(28)30-6-2)27(22(18)29)17-9-7-15(3)8-10-17/h7-11H,5-6,12-14H2,1-4H3
InChIKeyVRQCVKLAISQZNY-UHFFFAOYSA-N
XLogP3.99
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate (CID 3524251) is ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccc(C)cc1)COC(C)(CC)C3.
What is the InChIKey of ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate?
The InChIKey is VRQCVKLAISQZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-5-24(4)12-19-16(13-31-24)11-18-21(25-19)26-23(32-14-20(28)30-6-2)27(22(18)29)17-9-7-15(3)8-10-17/h7-11H,5-6,12-14H2,1-4H3.
What are the key properties of ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate?
ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate has a molecular weight of 453.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate is sourced from PubChem (CID 3524251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).