N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C23H23N3O3S — CID 135732277

IUPACN-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)CCc2c(C)nc(SCc3ccccc3)[nH]c2=O)c1
InChIInChI=1S/C23H23N3O3S/c1-15-20(11-12-21(28)25-19-10-6-9-18(13-19)16(2)27)22(29)26-23(24-15)30-14-17-7-4-3-5-8-17/h3-10,13H,11-12,14H2,1-2H3,(H,25,28)(H,24,26,29)
InChIKeyQNQBHNKGOFZPKW-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.14
Rot. Bonds8

About N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 135732277) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID135732277
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC NameN-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)CCc2c(C)nc(SCc3ccccc3)[nH]c2=O)c1
InChIInChI=1S/C23H23N3O3S/c1-15-20(11-12-21(28)25-19-10-6-9-18(13-19)16(2)27)22(29)26-23(24-15)30-14-17-7-4-3-5-8-17/h3-10,13H,11-12,14H2,1-2H3,(H,25,28)(H,24,26,29)
InChIKeyQNQBHNKGOFZPKW-UHFFFAOYSA-N
XLogP4.14
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135667493
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
CID 135689194
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide
CID 135686813
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide
CID 135926180
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 135732280
N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137296529
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 136616333
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-fluorophenyl)propanamide
CID 135893498
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 136616300

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 135732277) is N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CC(=O)c1cccc(NC(=O)CCc2c(C)nc(SCc3ccccc3)[nH]c2=O)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is QNQBHNKGOFZPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15-20(11-12-21(28)25-19-10-6-9-18(13-19)16(2)27)22(29)26-23(24-15)30-14-17-7-4-3-5-8-17/h3-10,13H,11-12,14H2,1-2H3,(H,25,28)(H,24,26,29).
What are the key properties of N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 421.52 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 135732277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).