5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C22H19N5O6S — CID 3785933

IUPAC5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C22H19N5O6S/c1-25-8-7-15-18(11-25)34-22-19(15)21(28)23-20(24-22)12-3-2-4-14(9-12)33-17-6-5-13(26(29)30)10-16(17)27(31)32/h2-6,9-10,20,24H,7-8,11H2,1H3,(H,23,28)
InChIKeyIUFXRPNIURFKLD-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.20
Rot. Bonds5

About 5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3785933) has the molecular formula C22H19N5O6S and a molecular weight of 481.49 g/mol. Its IUPAC name is 5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3785933
Molecular FormulaC22H19N5O6S
Molecular Weight481.49 g/mol
Exact Mass481.11
IUPAC Name5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1
InChIInChI=1S/C22H19N5O6S/c1-25-8-7-15-18(11-25)34-22-19(15)21(28)23-20(24-22)12-3-2-4-14(9-12)33-17-6-5-13(26(29)30)10-16(17)27(31)32/h2-6,9-10,20,24H,7-8,11H2,1H3,(H,23,28)
InChIKeyIUFXRPNIURFKLD-UHFFFAOYSA-N
XLogP4.20
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
(5S)-5-(4-chloro-3-nitrophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 1421146
5-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 3764473
(5S)-11-methyl-5-(2-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 946236
(5R)-5-(4-methoxy-3-nitrophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7280344
(5S)-5-(3-hydroxy-4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 949207
(5R)-11-benzyl-5-(4-methoxy-3-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 30488945
(5S)-11-methyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 948448
(5R)-5-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931606
(5S)-5-(4-methoxyphenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 931607
(5R)-11-methyl-5-(3-nitrophenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 6956209
(5R)-5-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 747918

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3785933) is 5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)NC(c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1.
What is the InChIKey of 5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is IUFXRPNIURFKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O6S/c1-25-8-7-15-18(11-25)34-22-19(15)21(28)23-20(24-22)12-3-2-4-14(9-12)33-17-6-5-13(26(29)30)10-16(17)27(31)32/h2-6,9-10,20,24H,7-8,11H2,1H3,(H,23,28).
What are the key properties of 5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 481.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dinitrophenoxy)phenyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3785933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).