(2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide

C21H22B2N2O3S2 — CID 59072703

IUPAC(2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide
SMILES[2H]B(C)SOc1ccc(/C=C/C=C(\C#N)C(=O)NCc2ccccc2)cc1OSB([2H])C
InChIInChI=1S/C21H22B2N2O3S2/c1-22-29-27-19-12-11-16(13-20(19)28-30-23-2)9-6-10-18(14-24)21(26)25-15-17-7-4-3-5-8-17/h3-13,22-23H,15H2,1-2H3,(H,25,26)/b9-6+,18-10+/i22D,23D
InChIKeyRTVJYCFIICPVET-JIANYOMTSA-N
MW438.19 g/mol
LogP4.32
Rot. Bonds11

About (2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide

(2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide (PubChem CID 59072703) has the molecular formula C21H22B2N2O3S2 and a molecular weight of 438.19 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide
PubChem CID59072703
Molecular FormulaC21H22B2N2O3S2
Molecular Weight438.19 g/mol
Exact Mass438.14
IUPAC Name(2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide
SMILES[2H]B(C)SOc1ccc(/C=C/C=C(\C#N)C(=O)NCc2ccccc2)cc1OSB([2H])C
InChIInChI=1S/C21H22B2N2O3S2/c1-22-29-27-19-12-11-16(13-20(19)28-30-23-2)9-6-10-18(14-24)21(26)25-15-17-7-4-3-5-8-17/h3-13,22-23H,15H2,1-2H3,(H,25,26)/b9-6+,18-10+/i22D,23D
InChIKeyRTVJYCFIICPVET-JIANYOMTSA-N
XLogP4.32
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.19
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 23521819
CID 23521819
(2Z,4E)-N-benzyl-2-cyano-5-(2-methoxyphenyl)penta-2,4-dienamide
CID 2351530
(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11696025
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
CID 11531646
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide
CID 11610769
(2E,4E)-2-cyano-5-(4-hydroxy-3,5-dimethoxyphenyl)-N-(3-phenylpropyl)penta-2,4-dienamide
CID 10157333
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
CID 143111859
(2Z,4E)-2-cyano-N-(2-methoxyethyl)-5-phenylpenta-2,4-dienamide
CID 2343498
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 19178266
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)penta-2,4-dienamide
CID 11595687

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide?
The IUPAC name of (2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide (CID 59072703) is (2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide is [2H]B(C)SOc1ccc(/C=C/C=C(\C#N)C(=O)NCc2ccccc2)cc1OSB([2H])C.
What is the InChIKey of (2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide?
The InChIKey is RTVJYCFIICPVET-JIANYOMTSA-N. The full InChI is InChI=1S/C21H22B2N2O3S2/c1-22-29-27-19-12-11-16(13-20(19)28-30-23-2)9-6-10-18(14-24)21(26)25-15-17-7-4-3-5-8-17/h3-13,22-23H,15H2,1-2H3,(H,25,26)/b9-6+,18-10+/i22D,23D.
What are the key properties of (2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide?
(2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide has a molecular weight of 438.19 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide is sourced from PubChem (CID 59072703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).