ethyl 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]-2-phenylacetate

C28H27N5O3S — CID 4908018

IUPACethyl 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]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3)c1ccccc1
InChIInChI=1S/C28H27N5O3S/c1-4-35-26(34)23(18-11-7-5-8-12-18)37-27-32-31-25-22-17-36-28(2,3)15-20(22)21(16-29)24(33(25)27)30-19-13-9-6-10-14-19/h5-14,23,30H,4,15,17H2,1-3H3
InChIKeyUOOPVOAJJCDKLH-UHFFFAOYSA-N
MW513.62 g/mol
LogP5.59
Rot. Bonds7

About ethyl 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]-2-phenylacetate

ethyl 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]-2-phenylacetate (PubChem CID 4908018) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is ethyl 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]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 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]-2-phenylacetate
PubChem CID4908018
Molecular FormulaC28H27N5O3S
Molecular Weight513.62 g/mol
Exact Mass513.18
IUPAC Nameethyl 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]-2-phenylacetate
SMILESCCOC(=O)C(Sc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3)c1ccccc1
InChIInChI=1S/C28H27N5O3S/c1-4-35-26(34)23(18-11-7-5-8-12-18)37-27-32-31-25-22-17-36-28(2,3)15-20(22)21(16-29)24(33(25)27)30-19-13-9-6-10-14-19/h5-14,23,30H,4,15,17H2,1-3H3
InChIKeyUOOPVOAJJCDKLH-UHFFFAOYSA-N
XLogP5.59
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 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]-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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]-2-phenylacetate?
The IUPAC name of ethyl 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]-2-phenylacetate (CID 4908018) is ethyl 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]-2-phenylacetate.
What is the SMILES notation for ethyl 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]-2-phenylacetate?
The canonical SMILES for ethyl 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]-2-phenylacetate is CCOC(=O)C(Sc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3)c1ccccc1.
What is the InChIKey of ethyl 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]-2-phenylacetate?
The InChIKey is UOOPVOAJJCDKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-4-35-26(34)23(18-11-7-5-8-12-18)37-27-32-31-25-22-17-36-28(2,3)15-20(22)21(16-29)24(33(25)27)30-19-13-9-6-10-14-19/h5-14,23,30H,4,15,17H2,1-3H3.
What are the key properties of ethyl 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]-2-phenylacetate?
ethyl 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]-2-phenylacetate has a molecular weight of 513.62 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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]-2-phenylacetate is sourced from PubChem (CID 4908018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).