methyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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

C18H22N2O4S2 — CID 1130139

IUPACmethyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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
SMILESC=C(C)Cn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C18H22N2O4S2/c1-10(2)7-20-16(22)14-11-6-18(3,4)24-8-12(11)26-15(14)19-17(20)25-9-13(21)23-5/h1,6-9H2,2-5H3
InChIKeyVWHKMIMNGUMZLO-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.15
Rot. Bonds5

About methyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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-(2-methylprop-2-enyl)-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 1130139) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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 Namemethyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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 CID1130139
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Namemethyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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
SMILESC=C(C)Cn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3
InChIInChI=1S/C18H22N2O4S2/c1-10(2)7-20-16(22)14-11-6-18(3,4)24-8-12(11)26-15(14)19-17(20)25-9-13(21)23-5/h1,6-9H2,2-5H3
InChIKeyVWHKMIMNGUMZLO-UHFFFAOYSA-N
XLogP3.15
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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-(2-methylprop-2-enyl)-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 1130139) is methyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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-(2-methylprop-2-enyl)-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-(2-methylprop-2-enyl)-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 C=C(C)Cn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CC(C)(C)OC3.
What is the InChIKey of methyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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 VWHKMIMNGUMZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-10(2)7-20-16(22)14-11-6-18(3,4)24-8-12(11)26-15(14)19-17(20)25-9-13(21)23-5/h1,6-9H2,2-5H3.
What are the key properties of methyl 2-[[12,12-dimethyl-4-(2-methylprop-2-enyl)-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-(2-methylprop-2-enyl)-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 394.52 g/mol, XLogP of 3.15, 5 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-(2-methylprop-2-enyl)-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 1130139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).