methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate

C15H13N3O4S2 — CID 12826582

IUPACmethyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate
SMILESCOC(=O)c1[nH]nc2c1CSC1=C2S(=O)(=O)N(C)c2ccccc21
InChIInChI=1S/C15H13N3O4S2/c1-18-10-6-4-3-5-8(10)13-14(24(18,20)21)11-9(7-23-13)12(17-16-11)15(19)22-2/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyRKKRVLWOULDPRJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.05
Rot. Bonds1

About methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate

methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate (PubChem CID 12826582) has the molecular formula C15H13N3O4S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate
PubChem CID12826582
Molecular FormulaC15H13N3O4S2
Molecular Weight363.42 g/mol
Exact Mass363.03
IUPAC Namemethyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate
SMILESCOC(=O)c1[nH]nc2c1CSC1=C2S(=O)(=O)N(C)c2ccccc21
InChIInChI=1S/C15H13N3O4S2/c1-18-10-6-4-3-5-8(10)13-14(24(18,20)21)11-9(7-23-13)12(17-16-11)15(19)22-2/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyRKKRVLWOULDPRJ-UHFFFAOYSA-N
XLogP2.05
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate?
The IUPAC name of methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate (CID 12826582) is methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate.
What is the SMILES notation for methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate?
The canonical SMILES for methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate is COC(=O)c1[nH]nc2c1CSC1=C2S(=O)(=O)N(C)c2ccccc21.
What is the InChIKey of methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate?
The InChIKey is RKKRVLWOULDPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S2/c1-18-10-6-4-3-5-8(10)13-14(24(18,20)21)11-9(7-23-13)12(17-16-11)15(19)22-2/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate?
methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-9,9-dioxo-9λ6,17-dithia-8,12,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,11,14-hexaene-14-carboxylate is sourced from PubChem (CID 12826582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).