(E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide

C21H19N3O3S — CID 135541993

IUPAC(E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CSc2nc(Cc3ccccc3)cc(=O)[nH]2)cc1)NO
InChIInChI=1S/C21H19N3O3S/c25-19(24-27)11-10-15-6-8-17(9-7-15)14-28-21-22-18(13-20(26)23-21)12-16-4-2-1-3-5-16/h1-11,13,27H,12,14H2,(H,24,25)(H,22,23,26)/b11-10+
InChIKeyOXKATUPKSIUGOH-ZHACJKMWSA-N
MW393.47 g/mol
LogP3.17
Rot. Bonds7

About (E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 135541993) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID135541993
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc(CSc2nc(Cc3ccccc3)cc(=O)[nH]2)cc1)NO
InChIInChI=1S/C21H19N3O3S/c25-19(24-27)11-10-15-6-8-17(9-7-15)14-28-21-22-18(13-20(26)23-21)12-16-4-2-1-3-5-16/h1-11,13,27H,12,14H2,(H,24,25)(H,22,23,26)/b11-10+
InChIKeyOXKATUPKSIUGOH-ZHACJKMWSA-N
XLogP3.17
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135403625
4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one
CID 135471539
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 136615618
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
N-benzyl-2-[2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616829
N-benzyl-2-[6-oxo-2-[(E)-3-phenylprop-2-enyl]sulfanyl-1H-pyrimidin-4-yl]acetamide
CID 136616823
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688
methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
CID 135952622
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 135952658
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 136615685

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide (CID 135541993) is (E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc(CSc2nc(Cc3ccccc3)cc(=O)[nH]2)cc1)NO.
What is the InChIKey of (E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is OXKATUPKSIUGOH-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-19(24-27)11-10-15-6-8-17(9-7-15)14-28-21-22-18(13-20(26)23-21)12-16-4-2-1-3-5-16/h1-11,13,27H,12,14H2,(H,24,25)(H,22,23,26)/b11-10+.
What are the key properties of (E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 393.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 135541993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).