ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate

C23H20N2O5S — CID 24569617

IUPACethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C23H20N2O5S/c1-2-30-22(27)14-11-16-9-12-18(13-10-16)24-21(26)15-25-19-7-3-5-17-6-4-8-20(23(17)19)31(25,28)29/h3-14H,2,15H2,1H3,(H,24,26)/b14-11+
InChIKeyRZHWXQMXNYFDTR-SDNWHVSQSA-N
MW436.49 g/mol
LogP3.56
Rot. Bonds6

About ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate (PubChem CID 24569617) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate
PubChem CID24569617
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Nameethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIInChI=1S/C23H20N2O5S/c1-2-30-22(27)14-11-16-9-12-18(13-10-16)24-21(26)15-25-19-7-3-5-17-6-4-8-20(23(17)19)31(25,28)29/h3-14H,2,15H2,1H3,(H,24,26)/b14-11+
InChIKeyRZHWXQMXNYFDTR-SDNWHVSQSA-N
XLogP3.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methoxyacetamide
CID 47129391
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26953299
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 34192060
N-(2-amino-2-methylpropyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride
CID 119627907
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2122806
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 39412711
2-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-N,N-diethylacetamide
CID 48532469
N-(2-butan-2-ylphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 4809449
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(9H-fluoren-2-yl)acetamide
CID 26783710
ethyl (E)-3-[4-(naphthalene-1-carbonylamino)phenyl]prop-2-enoate
CID 27902050
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-pyrimidin-4-ylacetamide
CID 167915697

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate (CID 24569617) is ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is RZHWXQMXNYFDTR-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-2-30-22(27)14-11-16-9-12-18(13-10-16)24-21(26)15-25-19-7-3-5-17-6-4-8-20(23(17)19)31(25,28)29/h3-14H,2,15H2,1H3,(H,24,26)/b14-11+.
What are the key properties of ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 436.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 24569617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).