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

C19H22N4O3S2 — CID 3677407

IUPACmethyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIInChI=1S/C19H22N4O3S2/c1-10-6-11(2)23(22-10)18-20-16(27-9-14(24)25-5)15-12-7-19(3,4)26-8-13(12)28-17(15)21-18/h6H,7-9H2,1-5H3
InChIKeySVYRNISUOYIKMA-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.61
Rot. Bonds4

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

methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate (PubChem CID 3677407) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate
PubChem CID3677407
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Namemethyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3
InChIInChI=1S/C19H22N4O3S2/c1-10-6-11(2)23(22-10)18-20-16(27-9-14(24)25-5)15-12-7-19(3,4)26-8-13(12)28-17(15)21-18/h6H,7-9H2,1-5H3
InChIKeySVYRNISUOYIKMA-UHFFFAOYSA-N
XLogP3.61
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate (CID 3677407) is methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate is COC(=O)CSc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CC(C)(C)OC3.
What is the InChIKey of methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate?
The InChIKey is SVYRNISUOYIKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-10-6-11(2)23(22-10)18-20-16(27-9-14(24)25-5)15-12-7-19(3,4)26-8-13(12)28-17(15)21-18/h6H,7-9H2,1-5H3.
What are the key properties of methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate?
methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate has a molecular weight of 418.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3677407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).