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

C19H18N2O3S2 — CID 1153948

IUPAC12,12-dimethyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)[nH]c(=O)c23)CO1
InChIInChI=1S/C19H18N2O3S2/c1-19(2)8-12-14(9-24-19)26-17-15(12)16(23)20-18(21-17)25-10-13(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,20,21,23)
InChIKeyANXGDMHAFAKLTC-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.81
Rot. Bonds4

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

12,12-dimethyl-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 1153948) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 12,12-dimethyl-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 Name12,12-dimethyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID1153948
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Name12,12-dimethyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)[nH]c(=O)c23)CO1
InChIInChI=1S/C19H18N2O3S2/c1-19(2)8-12-14(9-24-19)26-17-15(12)16(23)20-18(21-17)25-10-13(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,20,21,23)
InChIKeyANXGDMHAFAKLTC-UHFFFAOYSA-N
XLogP3.81
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12,12-dimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-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 12,12-dimethyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 1153948) is 12,12-dimethyl-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 12,12-dimethyl-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 12,12-dimethyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC1(C)Cc2c(sc3nc(SCC(=O)c4ccccc4)[nH]c(=O)c23)CO1.
What is the InChIKey of 12,12-dimethyl-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 ANXGDMHAFAKLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-19(2)8-12-14(9-24-19)26-17-15(12)16(23)20-18(21-17)25-10-13(22)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,20,21,23).
What are the key properties of 12,12-dimethyl-5-phenacylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
12,12-dimethyl-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 386.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-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 1153948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).