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

C18H16Br3N3O4S — CID 3710347

IUPACethyl 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
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2c(Br)cc(Br)c(O)c2Br)N3)C1
InChIInChI=1S/C18H16Br3N3O4S/c1-2-28-18(27)24-4-3-7-10(6-24)29-17-11(7)16(26)22-15(23-17)12-8(19)5-9(20)14(25)13(12)21/h5,15,23,25H,2-4,6H2,1H3,(H,22,26)
InChIKeyKDGUWCBESITPSQ-UHFFFAOYSA-N
MW610.12 g/mol
LogP5.11
Rot. Bonds2

About 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

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 (PubChem CID 3710347) has the molecular formula C18H16Br3N3O4S and a molecular weight of 610.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID3710347
Molecular FormulaC18H16Br3N3O4S
Molecular Weight610.12 g/mol
Exact Mass606.84
IUPAC Nameethyl 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
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2c(Br)cc(Br)c(O)c2Br)N3)C1
InChIInChI=1S/C18H16Br3N3O4S/c1-2-28-18(27)24-4-3-7-10(6-24)29-17-11(7)16(26)22-15(23-17)12-8(19)5-9(20)14(25)13(12)21/h5,15,23,25H,2-4,6H2,1H3,(H,22,26)
InChIKeyKDGUWCBESITPSQ-UHFFFAOYSA-N
XLogP5.11
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.12
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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)-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 5-(3,5-dichloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 3716515
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
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-(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
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-(2,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 7281109
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-[5-(4-bromophenyl)furan-2-yl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
CID 40796567
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2c(Br)cc(Br)c(O)c2Br)N3)C1.
What is the InChIKey of 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?
The InChIKey is KDGUWCBESITPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br3N3O4S/c1-2-28-18(27)24-4-3-7-10(6-24)29-17-11(7)16(26)22-15(23-17)12-8(19)5-9(20)14(25)13(12)21/h5,15,23,25H,2-4,6H2,1H3,(H,22,26).
What are the key properties of 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?
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 has a molecular weight of 610.12 g/mol, XLogP of 5.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3710347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).