ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate

C24H23N3O4S2 — CID 990678

IUPACethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)nc2c1sc1nc(C)c(C(C)=O)c(-c3ccc(OC)cc3)c12
InChIInChI=1S/C24H23N3O4S2/c1-6-31-17(29)11-32-24-22-21(26-14(4)27-24)20-19(15-7-9-16(30-5)10-8-15)18(13(3)28)12(2)25-23(20)33-22/h7-10H,6,11H2,1-5H3
InChIKeyVFVUFHZDFBVEPM-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.39
Rot. Bonds7

About ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate

ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate (PubChem CID 990678) has the molecular formula C24H23N3O4S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate
PubChem CID990678
Molecular FormulaC24H23N3O4S2
Molecular Weight481.60 g/mol
Exact Mass481.11
IUPAC Nameethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)nc2c1sc1nc(C)c(C(C)=O)c(-c3ccc(OC)cc3)c12
InChIInChI=1S/C24H23N3O4S2/c1-6-31-17(29)11-32-24-22-21(26-14(4)27-24)20-19(15-7-9-16(30-5)10-8-15)18(13(3)28)12(2)25-23(20)33-22/h7-10H,6,11H2,1-5H3
InChIKeyVFVUFHZDFBVEPM-UHFFFAOYSA-N
XLogP5.39
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate (CID 990678) is ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate is CCOC(=O)CSc1nc(C)nc2c1sc1nc(C)c(C(C)=O)c(-c3ccc(OC)cc3)c12.
What is the InChIKey of ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate?
The InChIKey is VFVUFHZDFBVEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S2/c1-6-31-17(29)11-32-24-22-21(26-14(4)27-24)20-19(15-7-9-16(30-5)10-8-15)18(13(3)28)12(2)25-23(20)33-22/h7-10H,6,11H2,1-5H3.
What are the key properties of ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate?
ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate has a molecular weight of 481.60 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[12-acetyl-13-(4-methoxyphenyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl]sulfanyl]acetate is sourced from PubChem (CID 990678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).