ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate

C24H20IN5O6S — CID 89333770

IUPACethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate
SMILESCCOC(=O)c1sc2nc(N3CCOCC3)c(C#N)c3c2c1NC(=O)N3c1c(CI)ccc2c1OCO2
InChIInChI=1S/C24H20IN5O6S/c1-2-34-23(31)20-16-15-18(13(10-26)21(28-22(15)37-20)29-5-7-33-8-6-29)30(24(32)27-16)17-12(9-25)3-4-14-19(17)36-11-35-14/h3-4H,2,5-9,11H2,1H3,(H,27,32)
InChIKeyWBSLYWYMSYBMIO-UHFFFAOYSA-N
MW633.42 g/mol
LogP4.53
Rot. Bonds5

About ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate

ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate (PubChem CID 89333770) has the molecular formula C24H20IN5O6S and a molecular weight of 633.42 g/mol. Its IUPAC name is ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate
PubChem CID89333770
Molecular FormulaC24H20IN5O6S
Molecular Weight633.42 g/mol
Exact Mass633.02
IUPAC Nameethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate
SMILESCCOC(=O)c1sc2nc(N3CCOCC3)c(C#N)c3c2c1NC(=O)N3c1c(CI)ccc2c1OCO2
InChIInChI=1S/C24H20IN5O6S/c1-2-34-23(31)20-16-15-18(13(10-26)21(28-22(15)37-20)29-5-7-33-8-6-29)30(24(32)27-16)17-12(9-25)3-4-14-19(17)36-11-35-14/h3-4H,2,5-9,11H2,1H3,(H,27,32)
InChIKeyWBSLYWYMSYBMIO-UHFFFAOYSA-N
XLogP4.53
TPSA126.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate 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 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate?
The IUPAC name of ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate (CID 89333770) is ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate?
The canonical SMILES for ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate is CCOC(=O)c1sc2nc(N3CCOCC3)c(C#N)c3c2c1NC(=O)N3c1c(CI)ccc2c1OCO2.
What is the InChIKey of ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate?
The InChIKey is WBSLYWYMSYBMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN5O6S/c1-2-34-23(31)20-16-15-18(13(10-26)21(28-22(15)37-20)29-5-7-33-8-6-29)30(24(32)27-16)17-12(9-25)3-4-14-19(17)36-11-35-14/h3-4H,2,5-9,11H2,1H3,(H,27,32).
What are the key properties of ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate?
ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate has a molecular weight of 633.42 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-cyano-7-[5-(iodomethyl)-1,3-benzodioxol-4-yl]-10-morpholin-4-yl-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene-3-carboxylate is sourced from PubChem (CID 89333770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).