5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate

C56H62Br2N10O11S — CID 158208876

IUPAC5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate
SMILESCOC(=O)CC#N.N#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](CO)c1ccccc1.N#CCC(=O)N[C@@H](CO)c1ccccc1.N[C@@H](CO)c1ccccc1.O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.O=Cc1cccc(Br)n1
InChIInChI=1S/C17H14BrN3O2.C11H12N2O2.C10H16N2O3S.C8H11NO.C6H4BrNO.C4H5NO2/c18-16-8-4-7-14(20-16)9-13(10-19)17(23)21-15(11-22)12-5-2-1-3-6-12;12-7-6-11(15)13-10(8-14)9-4-2-1-3-5-9;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;9-8(6-10)7-4-2-1-3-5-7;7-6-3-1-2-5(4-9)8-6;1-7-4(6)2-3-5/h1-9,15,22H,11H2,(H,21,23);1-5,10,14H,6,8H2,(H,13,15);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1-5,8,10H,6,9H2;1-4H;2H2,1H3/b13-9+;;;;;/t15-;10-;6-,7-,9-;8-;;/m0010../s1
InChIKeyGBVBONZUQMXXEB-PQVKENQRSA-N
MW1243.05 g/mol
LogP6.56
Rot. Bonds18

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate (PubChem CID 158208876) has the molecular formula C56H62Br2N10O11S and a molecular weight of 1243.05 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate.

Molecular Properties

Compound Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate
PubChem CID158208876
Molecular FormulaC56H62Br2N10O11S
Molecular Weight1243.05 g/mol
Exact Mass1240.27
IUPAC Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate
SMILESCOC(=O)CC#N.N#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](CO)c1ccccc1.N#CCC(=O)N[C@@H](CO)c1ccccc1.N[C@@H](CO)c1ccccc1.O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.O=Cc1cccc(Br)n1
InChIInChI=1S/C17H14BrN3O2.C11H12N2O2.C10H16N2O3S.C8H11NO.C6H4BrNO.C4H5NO2/c18-16-8-4-7-14(20-16)9-13(10-19)17(23)21-15(11-22)12-5-2-1-3-6-12;12-7-6-11(15)13-10(8-14)9-4-2-1-3-5-9;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;9-8(6-10)7-4-2-1-3-5-7;7-6-3-1-2-5(4-9)8-6;1-7-4(6)2-3-5/h1-9,15,22H,11H2,(H,21,23);1-5,10,14H,6,8H2,(H,13,15);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1-5,8,10H,6,9H2;1-4H;2H2,1H3/b13-9+;;;;;/t15-;10-;6-,7-,9-;8-;;/m0010../s1
InChIKeyGBVBONZUQMXXEB-PQVKENQRSA-N
XLogP6.56
TPSA363.86 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.05
LogP ≤ 56.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate?
The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate (CID 158208876) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate.
What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate?
The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate is COC(=O)CC#N.N#C/C(=C\c1cccc(Br)n1)C(=O)N[C@@H](CO)c1ccccc1.N#CCC(=O)N[C@@H](CO)c1ccccc1.N[C@@H](CO)c1ccccc1.O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21.O=Cc1cccc(Br)n1.
What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate?
The InChIKey is GBVBONZUQMXXEB-PQVKENQRSA-N. The full InChI is InChI=1S/C17H14BrN3O2.C11H12N2O2.C10H16N2O3S.C8H11NO.C6H4BrNO.C4H5NO2/c18-16-8-4-7-14(20-16)9-13(10-19)17(23)21-15(11-22)12-5-2-1-3-6-12;12-7-6-11(15)13-10(8-14)9-4-2-1-3-5-9;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;9-8(6-10)7-4-2-1-3-5-7;7-6-3-1-2-5(4-9)8-6;1-7-4(6)2-3-5/h1-9,15,22H,11H2,(H,21,23);1-5,10,14H,6,8H2,(H,13,15);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);1-5,8,10H,6,9H2;1-4H;2H2,1H3/b13-9+;;;;;/t15-;10-;6-,7-,9-;8-;;/m0010../s1.
What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate?
5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate has a molecular weight of 1243.05 g/mol, XLogP of 6.56, 18 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2R)-2-amino-2-phenylethanol;6-bromopyridine-2-carbaldehyde;(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]prop-2-enamide;2-cyano-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide;methyl 2-cyanoacetate is sourced from PubChem (CID 158208876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).