CID 23521819

C21H20B2N2O5S2 — CID 23521819

IUPAC—
SMILESC[B]SOc1ccc(/C=C/C=C(\C#N)C(=O)NCc2ccc(O)c(O)c2)cc1OS[B]C
InChIInChI=1S/C21H20B2N2O5S2/c1-22-31-29-19-9-7-14(11-20(19)30-32-23-2)4-3-5-16(12-24)21(28)25-13-15-6-8-17(26)18(27)10-15/h3-11,26-27H,13H2,1-2H3,(H,25,28)/b4-3+,16-5+
InChIKeyBPEDZLWOOZLQTA-OOWLUYDYSA-N
MW466.16 g/mol
LogP4.27
Rot. Bonds11

About CID 23521819

CID 23521819 (PubChem CID 23521819) has the molecular formula C21H20B2N2O5S2 and a molecular weight of 466.16 g/mol.

Molecular Properties

Compound NameCID 23521819
PubChem CID23521819
Molecular FormulaC21H20B2N2O5S2
Molecular Weight466.16 g/mol
Exact Mass466.10
IUPAC Name—
SMILESC[B]SOc1ccc(/C=C/C=C(\C#N)C(=O)NCc2ccc(O)c(O)c2)cc1OS[B]C
InChIInChI=1S/C21H20B2N2O5S2/c1-22-31-29-19-9-7-14(11-20(19)30-32-23-2)4-3-5-16(12-24)21(28)25-13-15-6-8-17(26)18(27)10-15/h3-11,26-27H,13H2,1-2H3,(H,25,28)/b4-3+,16-5+
InChIKeyBPEDZLWOOZLQTA-OOWLUYDYSA-N
XLogP4.27
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.16
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide
CID 142980527
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
CID 11531646
(2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide
CID 59072703
(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane
CID 143111807
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide
CID 11610769
(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11696025
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]penta-2,4-dienamide
CID 11566753
(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
CID 143111859
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
CID 11595687
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide
CID 59987138
2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide
CID 72614828
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide
CID 10157333

Frequently Asked Questions

What is the IUPAC name of CID 23521819?
The IUPAC name of CID 23521819 (CID 23521819) is not available.
What is the SMILES notation for CID 23521819?
The canonical SMILES for CID 23521819 is C[B]SOc1ccc(/C=C/C=C(\C#N)C(=O)NCc2ccc(O)c(O)c2)cc1OS[B]C.
What is the InChIKey of CID 23521819?
The InChIKey is BPEDZLWOOZLQTA-OOWLUYDYSA-N. The full InChI is InChI=1S/C21H20B2N2O5S2/c1-22-31-29-19-9-7-14(11-20(19)30-32-23-2)4-3-5-16(12-24)21(28)25-13-15-6-8-17(26)18(27)10-15/h3-11,26-27H,13H2,1-2H3,(H,25,28)/b4-3+,16-5+.
What are the key properties of CID 23521819?
CID 23521819 has a molecular weight of 466.16 g/mol, XLogP of 4.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23521819 is sourced from PubChem (CID 23521819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).