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

C21H21N5O3S — CID 4870364

IUPACmethyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C21H21N5O3S/c1-21(2)9-14-15(10-22)18(23-13-7-5-4-6-8-13)26-19(16(14)11-29-21)24-25-20(26)30-12-17(27)28-3/h4-8,23H,9,11-12H2,1-3H3
InChIKeyRFDJBDZFNSXXGU-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.46
Rot. Bonds5

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

methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate (PubChem CID 4870364) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate
PubChem CID4870364
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Namemethyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C21H21N5O3S/c1-21(2)9-14-15(10-22)18(23-13-7-5-4-6-8-13)26-19(16(14)11-29-21)24-25-20(26)30-12-17(27)28-3/h4-8,23H,9,11-12H2,1-3H3
InChIKeyRFDJBDZFNSXXGU-UHFFFAOYSA-N
XLogP3.46
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate (CID 4870364) is methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate is COC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3.
What is the InChIKey of methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate?
The InChIKey is RFDJBDZFNSXXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-21(2)9-14-15(10-22)18(23-13-7-5-4-6-8-13)26-19(16(14)11-29-21)24-25-20(26)30-12-17(27)28-3/h4-8,23H,9,11-12H2,1-3H3.
What are the key properties of methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate?
methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate has a molecular weight of 423.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]acetate is sourced from PubChem (CID 4870364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).