tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate

C21H24N2O2S2 — CID 139380169

IUPACtert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)OC(C)(C)C)cc1C2(C)C
InChIInChI=1S/C21H24N2O2S2/c1-20(2,3)25-19(24)12(11-22)8-13-9-14-17(26-13)18-15(21(14,4)5)10-16(27-18)23(6)7/h8-10H,1-7H3/b12-8+
InChIKeyMUICRPPOVWUVON-XYOKQWHBSA-N
MW400.57 g/mol
LogP5.43
Rot. Bonds3

About tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate

tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate (PubChem CID 139380169) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate
PubChem CID139380169
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Nametert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate
SMILESCN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)OC(C)(C)C)cc1C2(C)C
InChIInChI=1S/C21H24N2O2S2/c1-20(2,3)25-19(24)12(11-22)8-13-9-14-17(26-13)18-15(21(14,4)5)10-16(27-18)23(6)7/h8-10H,1-7H3/b12-8+
InChIKeyMUICRPPOVWUVON-XYOKQWHBSA-N
XLogP5.43
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate (CID 139380169) is tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate is CN(C)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)OC(C)(C)C)cc1C2(C)C.
What is the InChIKey of tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate?
The InChIKey is MUICRPPOVWUVON-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-20(2,3)25-19(24)12(11-22)8-13-9-14-17(26-13)18-15(21(14,4)5)10-16(27-18)23(6)7/h8-10H,1-7H3/b12-8+.
What are the key properties of tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate?
tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate has a molecular weight of 400.57 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-cyano-3-[10-(dimethylamino)-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoate is sourced from PubChem (CID 139380169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).