ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C18H17BrN4O5S — CID 40874542

IUPACethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C18H17BrN4O5S/c1-2-28-18(25)22-6-5-10-13(8-22)29-17-14(10)16(24)20-15(21-17)9-3-4-11(19)12(7-9)23(26)27/h3-4,7,15,21H,2,5-6,8H2,1H3,(H,20,24)/t15-/m1/s1
InChIKeyDBPDBAGSCJIXQF-OAHLLOKOSA-N
MW481.33 g/mol
LogP3.79
Rot. Bonds3

About ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 40874542) has the molecular formula C18H17BrN4O5S and a molecular weight of 481.33 g/mol. Its IUPAC name is ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID40874542
Molecular FormulaC18H17BrN4O5S
Molecular Weight481.33 g/mol
Exact Mass480.01
IUPAC Nameethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C18H17BrN4O5S/c1-2-28-18(25)22-6-5-10-13(8-22)29-17-14(10)16(24)20-15(21-17)9-3-4-11(19)12(7-9)23(26)27/h3-4,7,15,21H,2,5-6,8H2,1H3,(H,20,24)/t15-/m1/s1
InChIKeyDBPDBAGSCJIXQF-OAHLLOKOSA-N
XLogP3.79
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-(3,4-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 4315911
ethyl (5S)-5-(4-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7270385
ethyl (5R)-5-[3-(2,4-dinitrophenoxy)phenyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 98285028
ethyl 3-oxo-5-(2,4,6-tribromo-3-hydroxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 3710347
ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40874487
ethyl (5R)-5-(3,5-dibromo-2,4-dihydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 98278499
ethyl (5R)-3-oxo-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7106047
ethyl 5-(3-benzoyloxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 3761572
ethyl 5-(4-hydroxy-3-methoxy-2-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 3737815
ethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 4585167
ethyl (5S)-5-(2,6-dichlorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40796456
(2S,7R)-2-(4-bromo-3-nitrophenyl)-7-(2-methylbutan-2-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40873641

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 40874542) is ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.
What is the SMILES notation for ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N3)C1.
What is the InChIKey of ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is DBPDBAGSCJIXQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17BrN4O5S/c1-2-28-18(25)22-6-5-10-13(8-22)29-17-14(10)16(24)20-15(21-17)9-3-4-11(19)12(7-9)23(26)27/h3-4,7,15,21H,2,5-6,8H2,1H3,(H,20,24)/t15-/m1/s1.
What are the key properties of ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 481.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-(4-bromo-3-nitrophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 40874542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).