ethyl 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-carboxylate

C17H13N3O3S2 — CID 59516512

IUPACethyl 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-carboxylate
SMILESCCOC(=O)c1c(=O)c2cnc(SC)nc2n2c1sc1ccccc12
InChIInChI=1S/C17H13N3O3S2/c1-3-23-16(22)12-13(21)9-8-18-17(24-2)19-14(9)20-10-6-4-5-7-11(10)25-15(12)20/h4-8H,3H2,1-2H3
InChIKeyHHPQLZGRNCDFFN-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.36
Rot. Bonds3

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 59516512) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

Compound Nameethyl 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-carboxylate
PubChem CID59516512
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC Nameethyl 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-carboxylate
SMILESCCOC(=O)c1c(=O)c2cnc(SC)nc2n2c1sc1ccccc12
InChIInChI=1S/C17H13N3O3S2/c1-3-23-16(22)12-13(21)9-8-18-17(24-2)19-14(9)20-10-6-4-5-7-11(10)25-15(12)20/h4-8H,3H2,1-2H3
InChIKeyHHPQLZGRNCDFFN-UHFFFAOYSA-N
XLogP3.36
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?
The IUPAC name of ethyl 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-carboxylate (CID 59516512) is ethyl 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-carboxylate.
What is the SMILES notation for ethyl 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-carboxylate?
The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)c1c(=O)c2cnc(SC)nc2n2c1sc1ccccc12.
What is the InChIKey of ethyl 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-carboxylate?
The InChIKey is HHPQLZGRNCDFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c1-3-23-16(22)12-13(21)9-8-18-17(24-2)19-14(9)20-10-6-4-5-7-11(10)25-15(12)20/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 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-carboxylate?
ethyl 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-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-carboxylate is sourced from PubChem (CID 59516512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).