methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate

C21H22N2O4S2 — CID 5136052

About methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate

methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate (PubChem CID 5136052) has the molecular formula C21H22N2O4S2 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
• PubChem CID: 5136052
• Molecular Formula: C21H22N2O4S2
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.10
• IUPAC Name: methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
• SMILES: COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)OC3
• InChI: InChI=1S/C21H22N2O4S2/c1-12-6-5-7-13(8-12)23-19(25)17-14-9-21(2,3)27-10-15(14)29-18(17)22-20(23)28-11-16(24)26-4/h5-8H,9-11H2,1-4H3
• InChIKey: FAEWRVCJPYZASU-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 70.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?

The IUPAC name of methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate (CID 5136052) is methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate.

What is the SMILES notation for methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?

The canonical SMILES for methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate is COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CC(C)(C)OC3.

What is the InChIKey of methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?

The InChIKey is FAEWRVCJPYZASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S2/c1-12-6-5-7-13(8-12)23-19(25)17-14-9-21(2,3)27-10-15(14)29-18(17)22-20(23)28-11-16(24)26-4/h5-8H,9-11H2,1-4H3.

What are the key properties of methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?

methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate has a molecular weight of 430.55 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[12,12-dimethyl-4-(3-methylphenyl)-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate is sourced from PubChem (CID 5136052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).