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

C20H22N2O2S2 — CID 15991289

IUPAC12-ethyl-12-methyl-4-(4-methylphenyl)-5-methylsulfanyl-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(SC)n(-c4ccc(C)cc4)c(=O)c23)CO1
InChIInChI=1S/C20H22N2O2S2/c1-5-20(3)10-14-15(11-24-20)26-17-16(14)18(23)22(19(21-17)25-4)13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3
InChIKeyPAMBJVKTNPFEDN-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.72
Rot. Bonds3

About 12-ethyl-12-methyl-4-(4-methylphenyl)-5-methylsulfanyl-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-4-(4-methylphenyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 15991289) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 12-ethyl-12-methyl-4-(4-methylphenyl)-5-methylsulfanyl-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-4-(4-methylphenyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID15991289
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name12-ethyl-12-methyl-4-(4-methylphenyl)-5-methylsulfanyl-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(SC)n(-c4ccc(C)cc4)c(=O)c23)CO1
InChIInChI=1S/C20H22N2O2S2/c1-5-20(3)10-14-15(11-24-20)26-17-16(14)18(23)22(19(21-17)25-4)13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3
InChIKeyPAMBJVKTNPFEDN-UHFFFAOYSA-N
XLogP4.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-ethyl-12-methyl-4-(4-methylphenyl)-5-methylsulfanyl-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

2,6,6-Trimethyl-1-phenyl-1,5,6,8-tetrahydro-7-oxa-9-thia-1,3,3a,10-tetraaza-cyclopenta[b]fluoren-4-one
CID 1831044
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
2-((2-((4-(Ethoxycarbonyl)phenyl)amino)-2-oxoethyl)thio)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2958319
6-Ethyl-1,6-dimethyl-3-phenyl-1,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2,4-dione
CID 3520069
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
6-Ethyl-6-methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-3,5,6,8-tetrahydro-pyrano[4',3':4,5]thieno[2,3-d]pyrimid in-4-one
CID 4617100
3-(3-Bromophenyl)-6,6-dimethyl-2-(propylsulfanyl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-D]pyrimidin-4-one
CID 15991303
8,8-dimethyl-3-phenyl-3,6,8,9-tetrahydro-10H-pyrano[4',3':4,5]thieno[2,3-d][1,2,4]triazolo[1,5-a]pyrimidin-10-one
CID 1013437
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
pentyl [(3-benzyl-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 1818890
3-(4-methoxyphenyl)-2-[(3-methylbutyl)sulfanyl]-6-(propan-2-yl)-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
CID 3310628

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-12-methyl-4-(4-methylphenyl)-5-methylsulfanyl-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-4-(4-methylphenyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 15991289) is 12-ethyl-12-methyl-4-(4-methylphenyl)-5-methylsulfanyl-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-4-(4-methylphenyl)-5-methylsulfanyl-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-4-(4-methylphenyl)-5-methylsulfanyl-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(SC)n(-c4ccc(C)cc4)c(=O)c23)CO1.
What is the InChIKey of 12-ethyl-12-methyl-4-(4-methylphenyl)-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is PAMBJVKTNPFEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-5-20(3)10-14-15(11-24-20)26-17-16(14)18(23)22(19(21-17)25-4)13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 12-ethyl-12-methyl-4-(4-methylphenyl)-5-methylsulfanyl-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-4-(4-methylphenyl)-5-methylsulfanyl-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 386.54 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-12-methyl-4-(4-methylphenyl)-5-methylsulfanyl-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 15991289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).