4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid

C15H9N3O3S2 — CID 68645620

IUPAC4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
SMILESCSc1ncc2c(=O)c(C(=O)O)c3sc4ccccc4n3c2n1
InChIInChI=1S/C15H9N3O3S2/c1-22-15-16-6-7-11(19)10(14(20)21)13-18(12(7)17-15)8-4-2-3-5-9(8)23-13/h2-6H,1H3,(H,20,21)
InChIKeyZTUKFUQZZRQLQB-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.88
Rot. Bonds2

About 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid

4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid (PubChem CID 68645620) has the molecular formula C15H9N3O3S2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
PubChem CID68645620
Molecular FormulaC15H9N3O3S2
Molecular Weight343.39 g/mol
Exact Mass343.01
IUPAC Name4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
SMILESCSc1ncc2c(=O)c(C(=O)O)c3sc4ccccc4n3c2n1
InChIInChI=1S/C15H9N3O3S2/c1-22-15-16-6-7-11(19)10(14(20)21)13-18(12(7)17-15)8-4-2-3-5-9(8)23-13/h2-6H,1H3,(H,20,21)
InChIKeyZTUKFUQZZRQLQB-UHFFFAOYSA-N
XLogP2.88
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The IUPAC name of 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid (CID 68645620) is 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid.
What is the SMILES notation for 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The canonical SMILES for 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid is CSc1ncc2c(=O)c(C(=O)O)c3sc4ccccc4n3c2n1.
What is the InChIKey of 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
The InChIKey is ZTUKFUQZZRQLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3S2/c1-22-15-16-6-7-11(19)10(14(20)21)13-18(12(7)17-15)8-4-2-3-5-9(8)23-13/h2-6H,1H3,(H,20,21).
What are the key properties of 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid?
4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid is sourced from PubChem (CID 68645620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).