9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione

C15H9N3O3S — CID 134838440

IUPAC9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione
SMILESCc1nc2[nH]c(=S)[nH]c(=O)c2c2c1c(=O)oc1ccccc12
InChIInChI=1S/C15H9N3O3S/c1-6-9-10(7-4-2-3-5-8(7)21-14(9)20)11-12(16-6)17-15(22)18-13(11)19/h2-5H,1H3,(H2,16,17,18,19,22)
InChIKeyPJYZLYIAALZDAW-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.55
Rot. Bonds

About 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione

9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione (PubChem CID 134838440) has the molecular formula C15H9N3O3S and a molecular weight of 311.32 g/mol. Its IUPAC name is 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione.

Molecular Properties

Compound Name9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione
PubChem CID134838440
Molecular FormulaC15H9N3O3S
Molecular Weight311.32 g/mol
Exact Mass311.04
IUPAC Name9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione
SMILESCc1nc2[nH]c(=S)[nH]c(=O)c2c2c1c(=O)oc1ccccc12
InChIInChI=1S/C15H9N3O3S/c1-6-9-10(7-4-2-3-5-8(7)21-14(9)20)11-12(16-6)17-15(22)18-13(11)19/h2-5H,1H3,(H2,16,17,18,19,22)
InChIKeyPJYZLYIAALZDAW-UHFFFAOYSA-N
XLogP2.55
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione with MolForge

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Related Compounds

11,14-dimethyl-16-phenyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
CID 139220066
methyl 2-methyl-4-oxo-3H-chromeno[3,4-b]pyrrole-1-carboxylate
CID 46873555
8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668
3,4-dimethylpyrano[3,2-c]chromene-2,5-dione
CID 23605341
12-methyl-3,14-dioxo-N,7-diphenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-5-carboxamide
CID 102366085
5-benzoyl-12-methyl-7-phenyl-15-oxa-4,6,7,9,11-pentazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-1,5,8,10,12,16,18,20-octaene-3,14-dione
CID 102366087
8-amino-10-methoxybenzo[c]chromen-6-one
CID 18732397
2,3-dimethyl-[1]benzofuro[3,2-c]chromen-6-one
CID 102369758
11-(4-methoxyphenyl)-16-methyl-8-oxa-12,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
CID 66562936
naphtho[1,2-c]chromen-5-one
CID 102526290
N-(6-oxobenzo[c]chromen-7-yl)acetamide
CID 69024767
12-methyl-1,2,3,4-tetrahydronaphtho[1,2-c]chromen-5-one
CID 16754820

Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione?
The IUPAC name of 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione (CID 134838440) is 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione.
What is the SMILES notation for 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione?
The canonical SMILES for 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione is Cc1nc2[nH]c(=S)[nH]c(=O)c2c2c1c(=O)oc1ccccc12.
What is the InChIKey of 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione?
The InChIKey is PJYZLYIAALZDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O3S/c1-6-9-10(7-4-2-3-5-8(7)21-14(9)20)11-12(16-6)17-15(22)18-13(11)19/h2-5H,1H3,(H2,16,17,18,19,22).
What are the key properties of 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione?
9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione has a molecular weight of 311.32 g/mol, XLogP of 2.55, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-sulfanylidene-12-oxa-4,6,8-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9,13,15,17-hexaene-3,11-dione is sourced from PubChem (CID 134838440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).