ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate

C22H20N4O4S — CID 50760969

IUPACethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)n2cnc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C22H20N4O4S/c1-3-16(19(27)25-14-9-7-13(8-10-14)22(29)30-4-2)26-12-24-17-15-6-5-11-23-20(15)31-18(17)21(26)28/h5-12,16H,3-4H2,1-2H3,(H,25,27)
InChIKeyRUTKKVYZLZKCPU-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.77
Rot. Bonds6

About ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate

ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate (PubChem CID 50760969) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate
PubChem CID50760969
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Nameethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)n2cnc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C22H20N4O4S/c1-3-16(19(27)25-14-9-7-13(8-10-14)22(29)30-4-2)26-12-24-17-15-6-5-11-23-20(15)31-18(17)21(26)28/h5-12,16H,3-4H2,1-2H3,(H,25,27)
InChIKeyRUTKKVYZLZKCPU-UHFFFAOYSA-N
XLogP3.77
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[(2S)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoyl]amino]benzoate
CID 94069521
N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50761015
(2S)-N-(4-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069465
N-(4-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760955
(2R)-N-(2,6-dimethylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069454
ethyl 4-[[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetyl]amino]benzoate
CID 50807197
(2S)-N-(2-ethylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 94069434
N-(3-chloro-2-methylphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760936
N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760971
N-[(2-chlorophenyl)methyl]-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50761001
(2R)-N-(4-fluorophenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)propanamide
CID 94069482
5-[(2R)-1-(azepan-1-yl)-1-oxobutan-2-yl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94069442

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate (CID 50760969) is ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)n2cnc3c(sc4ncccc43)c2=O)cc1.
What is the InChIKey of ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate?
The InChIKey is RUTKKVYZLZKCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-3-16(19(27)25-14-9-7-13(8-10-14)22(29)30-4-2)26-12-24-17-15-6-5-11-23-20(15)31-18(17)21(26)28/h5-12,16H,3-4H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate?
ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate has a molecular weight of 436.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanoylamino]benzoate is sourced from PubChem (CID 50760969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).