ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate

C21H24N4O3S2 — CID 3362642

IUPACethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIInChI=1S/C21H24N4O3S2/c1-2-28-15(26)11-29-21-18-17(22-12-23-21)16-13-5-3-4-6-14(13)19(24-20(16)30-18)25-7-9-27-10-8-25/h12H,2-11H2,1H3
InChIKeyQPSKDLAZEXWVLG-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.61
Rot. Bonds5

About ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate

ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate (PubChem CID 3362642) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate
PubChem CID3362642
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Nameethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIInChI=1S/C21H24N4O3S2/c1-2-28-15(26)11-29-21-18-17(22-12-23-21)16-13-5-3-4-6-14(13)19(24-20(16)30-18)25-7-9-27-10-8-25/h12H,2-11H2,1H3
InChIKeyQPSKDLAZEXWVLG-UHFFFAOYSA-N
XLogP3.61
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-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-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate (CID 3362642) is ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate is CCOC(=O)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3.
What is the InChIKey of ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate?
The InChIKey is QPSKDLAZEXWVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c1-2-28-15(26)11-29-21-18-17(22-12-23-21)16-13-5-3-4-6-14(13)19(24-20(16)30-18)25-7-9-27-10-8-25/h12H,2-11H2,1H3.
What are the key properties of ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate?
ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate has a molecular weight of 444.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl)sulfanyl]acetate is sourced from PubChem (CID 3362642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).