[3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate

C21H19N3O3S2 — CID 3825054

IUPAC[3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4cccs4)c2)N3)C1
InChIInChI=1S/C21H19N3O3S2/c1-24-8-7-14-16(11-24)29-20-17(14)19(25)22-18(23-20)12-4-2-5-13(10-12)27-21(26)15-6-3-9-28-15/h2-6,9-10,18,23H,7-8,11H2,1H3,(H,22,25)
InChIKeyPJNRYSAVQHQPGZ-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.87
Rot. Bonds3

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

[3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate (PubChem CID 3825054) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is [3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate
PubChem CID3825054
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name[3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate
SMILESCN1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4cccs4)c2)N3)C1
InChIInChI=1S/C21H19N3O3S2/c1-24-8-7-14-16(11-24)29-20-17(14)19(25)22-18(23-20)12-4-2-5-13(10-12)27-21(26)15-6-3-9-28-15/h2-6,9-10,18,23H,7-8,11H2,1H3,(H,22,25)
InChIKeyPJNRYSAVQHQPGZ-UHFFFAOYSA-N
XLogP3.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate?
The IUPAC name of [3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate (CID 3825054) is [3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate?
The canonical SMILES for [3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate is CN1CCc2c(sc3c2C(=O)NC(c2cccc(OC(=O)c4cccs4)c2)N3)C1.
What is the InChIKey of [3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate?
The InChIKey is PJNRYSAVQHQPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-24-8-7-14-16(11-24)29-20-17(14)19(25)22-18(23-20)12-4-2-5-13(10-12)27-21(26)15-6-3-9-28-15/h2-6,9-10,18,23H,7-8,11H2,1H3,(H,22,25).
What are the key properties of [3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate?
[3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate has a molecular weight of 425.54 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 3825054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).