12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C19H20N2O3S — CID 3520069

IUPAC12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCCC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3C)CO1
InChIInChI=1S/C19H20N2O3S/c1-4-19(2)10-13-14(11-24-19)25-17-15(13)16(22)21(18(23)20(17)3)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyIGBDCQNKIHSWCI-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.99
Rot. Bonds2

About 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 3520069) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID3520069
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESCCC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3C)CO1
InChIInChI=1S/C19H20N2O3S/c1-4-19(2)10-13-14(11-24-19)25-17-15(13)16(22)21(18(23)20(17)3)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyIGBDCQNKIHSWCI-UHFFFAOYSA-N
XLogP2.99
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione with MolForge

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Related Compounds

6,12-diethyl-12-methyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 3497873
6,12,12-trimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 658009
1-methyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 679510
12-ethyl-12-methyl-4-phenyl-5-(2-phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2910265
methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 1418328
6-[2-(4-chlorophenyl)-2-oxoethyl]-12,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 56692477
11-ethyl-11-methyl-4-phenyl-5-prop-2-enylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23849996
12,12-dimethyl-3-methylsulfanyl-7-phenyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 1097647
5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-11-ethyl-11-methyl-4-phenyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23736932
5-butylsulfanyl-12-ethyl-12-methyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22331831
6,12,12-trimethyl-4-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 4874149
12-ethyl-4,12-dimethyl-5-(methylamino)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one chloride
CID 53312618

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 3520069) is 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is CCC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c(=O)n3C)CO1.
What is the InChIKey of 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is IGBDCQNKIHSWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-4-19(2)10-13-14(11-24-19)25-17-15(13)16(22)21(18(23)20(17)3)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3.
What are the key properties of 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 356.45 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-6,12-dimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 3520069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).