9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one

C18H20N2OS — CID 2904852

IUPAC9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one
SMILESCCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3
InChIInChI=1S/C18H20N2OS/c1-3-18(2)11-12-7-4-5-8-13(12)15-14(18)16(21)20-9-6-10-22-17(20)19-15/h4-5,7-8H,3,6,9-11H2,1-2H3
InChIKeyUADQASVQSHCCOG-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.63
Rot. Bonds1

About 9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one

9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one (PubChem CID 2904852) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one.

Molecular Properties

Compound Name9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one
PubChem CID2904852
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one
SMILESCCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3
InChIInChI=1S/C18H20N2OS/c1-3-18(2)11-12-7-4-5-8-13(12)15-14(18)16(21)20-9-6-10-22-17(20)19-15/h4-5,7-8H,3,6,9-11H2,1-2H3
InChIKeyUADQASVQSHCCOG-UHFFFAOYSA-N
XLogP3.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one?
The IUPAC name of 9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one (CID 2904852) is 9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one.
What is the SMILES notation for 9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one?
The canonical SMILES for 9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one is CCC1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3.
What is the InChIKey of 9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one?
The InChIKey is UADQASVQSHCCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-18(2)11-12-7-4-5-8-13(12)15-14(18)16(21)20-9-6-10-22-17(20)19-15/h4-5,7-8H,3,6,9-11H2,1-2H3.
What are the key properties of 9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one?
9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one has a molecular weight of 312.44 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9-methyl-16-thia-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,17-pentaen-11-one is sourced from PubChem (CID 2904852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).