6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one

C16H20N2OS — CID 91098982

IUPAC6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one
SMILESCC1CCC2=Nc3sc4c(c3CN2CC1)CCCC4=O
InChIInChI=1S/C16H20N2OS/c1-10-5-6-14-17-16-12(9-18(14)8-7-10)11-3-2-4-13(19)15(11)20-16/h10H,2-9H2,1H3
InChIKeyOYTJNHCPIKWSSA-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.93
Rot. Bonds

About 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one

6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one (PubChem CID 91098982) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one.

Molecular Properties

Compound Name6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one
PubChem CID91098982
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one
SMILESCC1CCC2=Nc3sc4c(c3CN2CC1)CCCC4=O
InChIInChI=1S/C16H20N2OS/c1-10-5-6-14-17-16-12(9-18(14)8-7-10)11-3-2-4-13(19)15(11)20-16/h10H,2-9H2,1H3
InChIKeyOYTJNHCPIKWSSA-UHFFFAOYSA-N
XLogP3.93
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one with MolForge

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Related Compounds

15-hydroxy-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one
CID 90752520
8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-3-one
CID 618838
4-methyl-8-thia-10,12,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-13-one
CID 12724294
3-methyl-6,7-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidine-4,8-dione
CID 11333777
2-(2-methylpyrrolidin-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62756549
4-chloro-2-(4-methylpiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 66525398
1-(cyclopenten-1-yl)-4-methylpiperidine
CID 55270216
4-(4-methylpiperidin-1-yl)-1,2,5-thiadiazol-3-one
CID 4770992
methyl 2-[12-(4-methylpiperidin-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]acetate
CID 70846414
8-methyl-3-(2-pyridin-2-ylethynyl)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 123712483
2-piperidin-1-yl-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 616821
2-(azepan-1-yl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 62757088

Frequently Asked Questions

What is the IUPAC name of 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one?
The IUPAC name of 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one (CID 91098982) is 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one.
What is the SMILES notation for 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one?
The canonical SMILES for 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one is CC1CCC2=Nc3sc4c(c3CN2CC1)CCCC4=O.
What is the InChIKey of 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one?
The InChIKey is OYTJNHCPIKWSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-10-5-6-14-17-16-12(9-18(14)8-7-10)11-3-2-4-13(19)15(11)20-16/h10H,2-9H2,1H3.
What are the key properties of 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one?
6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one has a molecular weight of 288.42 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-18-thia-2,9-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,12(17)-trien-16-one is sourced from PubChem (CID 91098982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).