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

C22H26N2O3S2 — CID 139314979

IUPACtert-butyl (E)-2-cyano-3-[10-[2-hydroxyethyl(methyl)amino]-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(CCO)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)OC(C)(C)C)cc1C2(C)C
InChIInChI=1S/C22H26N2O3S2/c1-21(2,3)27-20(26)13(12-23)9-14-10-15-18(28-14)19-16(22(15,4)5)11-17(29-19)24(6)7-8-25/h9-11,25H,7-8H2,1-6H3/b13-9+
InChIKeyOAKCELPOEQFHDE-UKTHLTGXSA-N
MW430.60 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl (E)-2-cyano-3-[10-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-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 139314979) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is tert-butyl (E)-2-cyano-3-[10-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-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 CID139314979
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Nametert-butyl (E)-2-cyano-3-[10-[2-hydroxyethyl(methyl)amino]-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(CCO)c1cc2c(s1)-c1sc(/C=C(\C#N)C(=O)OC(C)(C)C)cc1C2(C)C
InChIInChI=1S/C22H26N2O3S2/c1-21(2,3)27-20(26)13(12-23)9-14-10-15-18(28-14)19-16(22(15,4)5)11-17(29-19)24(6)7-8-25/h9-11,25H,7-8H2,1-6H3/b13-9+
InChIKeyOAKCELPOEQFHDE-UKTHLTGXSA-N
XLogP4.79
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-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 139314979) is tert-butyl (E)-2-cyano-3-[10-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-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(CCO)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-[2-hydroxyethyl(methyl)amino]-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 OAKCELPOEQFHDE-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-21(2,3)27-20(26)13(12-23)9-14-10-15-18(28-14)19-16(22(15,4)5)11-17(29-19)24(6)7-8-25/h9-11,25H,7-8H2,1-6H3/b13-9+.
What are the key properties of tert-butyl (E)-2-cyano-3-[10-[2-hydroxyethyl(methyl)amino]-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-[2-hydroxyethyl(methyl)amino]-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 430.60 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-cyano-3-[10-[2-hydroxyethyl(methyl)amino]-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 139314979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).