12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C20H20N2O3S2 — CID 4617100

IUPAC12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)[nH]c(=O)c23)CO1
InChIInChI=1S/C20H20N2O3S2/c1-3-20(2)9-13-15(10-25-20)27-18-16(13)17(24)21-19(22-18)26-11-14(23)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,21,22,24)
InChIKeyHWFJGTNYMAUNSF-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.20
Rot. Bonds5

About 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 4617100) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID4617100
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)[nH]c(=O)c23)CO1
InChIInChI=1S/C20H20N2O3S2/c1-3-20(2)9-13-15(10-25-20)27-18-16(13)17(24)21-19(22-18)26-11-14(23)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,21,22,24)
InChIKeyHWFJGTNYMAUNSF-UHFFFAOYSA-N
XLogP4.20
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

6,6-dimethyl-2-(methylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 826345
ethyl [(6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 658743
6-ethyl-2-(ethylthio)-6-methyl-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3814070
3-amino-6,6-dimethyl-2-phenyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 840141
3-benzyl-6-ethyl-6-methyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2876150
3-benzyl-6-ethyl-6-methyl-2-((2-methylallyl)thio)-5,6-dihydro-3H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4(8H)-one
CID 3760518
3-Benzyl-6-ethyl-6-methyl-2-methylsulfanyl-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-o ne
CID 3804419
2-(butylsulfanyl)-6-ethyl-6-methyl-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 2984732
6-ethyl-6-methyl-2-methylsulfanyl-5,8-dihydro-3H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one
CID 3749930
[(6-ethyl-4-hydroxy-6-methyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 649348
[(6,6-dimethyl-4-oxo-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)thio]acetic acid
CID 826348
methyl {[3-(4-methylphenyl)-4-oxo-6-(propan-2-yl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetate
CID 3847044

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 4617100) is 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)[nH]c(=O)c23)CO1.
What is the InChIKey of 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is HWFJGTNYMAUNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-3-20(2)9-13-15(10-25-20)27-18-16(13)17(24)21-19(22-18)26-11-14(23)12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,21,22,24).
What are the key properties of 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 400.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-12-methyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 4617100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).