11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione

C16H13NO2S2 — CID 10710461

IUPAC11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione
SMILESCC12SCC(=O)c3ccsc3CN1C(=O)c1ccccc12
InChIInChI=1S/C16H13NO2S2/c1-16-12-5-3-2-4-10(12)15(19)17(16)8-14-11(6-7-20-14)13(18)9-21-16/h2-7H,8-9H2,1H3
InChIKeyZCCJKSPUQRFKEX-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.51
Rot. Bonds

About 11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione

11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione (PubChem CID 10710461) has the molecular formula C16H13NO2S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione.

Molecular Properties

Compound Name11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione
PubChem CID10710461
Molecular FormulaC16H13NO2S2
Molecular Weight315.42 g/mol
Exact Mass315.04
IUPAC Name11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione
SMILESCC12SCC(=O)c3ccsc3CN1C(=O)c1ccccc12
InChIInChI=1S/C16H13NO2S2/c1-16-12-5-3-2-4-10(12)15(19)17(16)8-14-11(6-7-20-14)13(18)9-21-16/h2-7H,8-9H2,1H3
InChIKeyZCCJKSPUQRFKEX-UHFFFAOYSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione?
The IUPAC name of 11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione (CID 10710461) is 11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione.
What is the SMILES notation for 11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione?
The canonical SMILES for 11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione is CC12SCC(=O)c3ccsc3CN1C(=O)c1ccccc12.
What is the InChIKey of 11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione?
The InChIKey is ZCCJKSPUQRFKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S2/c1-16-12-5-3-2-4-10(12)15(19)17(16)8-14-11(6-7-20-14)13(18)9-21-16/h2-7H,8-9H2,1H3.
What are the key properties of 11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione?
11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione has a molecular weight of 315.42 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4,10-dithia-1-azatetracyclo[9.7.0.03,7.012,17]octadeca-3(7),5,12,14,16-pentaene-8,18-dione is sourced from PubChem (CID 10710461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).