(E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide

C39H47N3O6S2Si — CID 158027930

IUPAC(E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide
SMILESCCO[Si](CN(C)C(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)s2)s1)(OCC)OCC
InChIInChI=1S/C39H47N3O6S2Si/c1-9-45-51(46-10-2,47-11-3)24-41(8)36(43)26(23-40)20-27-12-13-31(49-27)32-15-14-30(50-32)28-21-25-22-29-34-33(35(25)48-37(28)44)39(6,7)17-19-42(34)18-16-38(29,4)5/h12-15,20-22H,9-11,16-19,24H2,1-8H3/b26-20+
InChIKeyBEGZXJHDKIVNKM-LHLOQNFPSA-N
MW746.04 g/mol
LogP8.37
Rot. Bonds12

About (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide

(E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide (PubChem CID 158027930) has the molecular formula C39H47N3O6S2Si and a molecular weight of 746.04 g/mol. Its IUPAC name is (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide
PubChem CID158027930
Molecular FormulaC39H47N3O6S2Si
Molecular Weight746.04 g/mol
Exact Mass745.27
IUPAC Name(E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide
SMILESCCO[Si](CN(C)C(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)s2)s1)(OCC)OCC
InChIInChI=1S/C39H47N3O6S2Si/c1-9-45-51(46-10-2,47-11-3)24-41(8)36(43)26(23-40)20-27-12-13-31(49-27)32-15-14-30(50-32)28-21-25-22-29-34-33(35(25)48-37(28)44)39(6,7)17-19-42(34)18-16-38(29,4)5/h12-15,20-22H,9-11,16-19,24H2,1-8H3/b26-20+
InChIKeyBEGZXJHDKIVNKM-LHLOQNFPSA-N
XLogP8.37
TPSA105.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.04
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide (CID 158027930) is (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide is CCO[Si](CN(C)C(=O)/C(C#N)=C/c1ccc(-c2ccc(-c3cc4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)s2)s1)(OCC)OCC.
What is the InChIKey of (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide?
The InChIKey is BEGZXJHDKIVNKM-LHLOQNFPSA-N. The full InChI is InChI=1S/C39H47N3O6S2Si/c1-9-45-51(46-10-2,47-11-3)24-41(8)36(43)26(23-40)20-27-12-13-31(49-27)32-15-14-30(50-32)28-21-25-22-29-34-33(35(25)48-37(28)44)39(6,7)17-19-42(34)18-16-38(29,4)5/h12-15,20-22H,9-11,16-19,24H2,1-8H3/b26-20+.
What are the key properties of (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide?
(E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide has a molecular weight of 746.04 g/mol, XLogP of 8.37, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-methyl-3-[5-[5-(10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)thiophen-2-yl]thiophen-2-yl]-N-(triethoxysilylmethyl)prop-2-enamide is sourced from PubChem (CID 158027930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).