(2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide

C23H23N3O3S — CID 135794417

IUPAC(2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
SMILESCCCc1cc(=O)[nH]c(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)n1
InChIInChI=1S/C23H23N3O3S/c1-3-8-18-14-20(28)26-23(25-18)30-21(16-9-5-4-6-10-16)22(29)24-19-12-7-11-17(13-19)15(2)27/h4-7,9-14,21H,3,8H2,1-2H3,(H,24,29)(H,25,26,28)/t21-/m0/s1
InChIKeyRVCHMRIXEOXYFO-NRFANRHFSA-N
MW421.52 g/mol
LogP4.40
Rot. Bonds8

About (2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide

(2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide (PubChem CID 135794417) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
PubChem CID135794417
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide
SMILESCCCc1cc(=O)[nH]c(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)n1
InChIInChI=1S/C23H23N3O3S/c1-3-8-18-14-20(28)26-23(25-18)30-21(16-9-5-4-6-10-16)22(29)24-19-12-7-11-17(13-19)15(2)27/h4-7,9-14,21H,3,8H2,1-2H3,(H,24,29)(H,25,26,28)/t21-/m0/s1
InChIKeyRVCHMRIXEOXYFO-NRFANRHFSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684956
(2R)-N-(3-acetylphenyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 40795333
(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464
N-(3-acetylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136687468
(2S)-N-(3-chlorophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763419
N-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135717639
methyl 2-[2-[1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135813383
(2R)-N-(3-acetylphenyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 51982670
N-naphthalen-1-yl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685002
(2R)-N-(3-acetylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-phenylacetamide
CID 2470602
(2S)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanyl-2-phenylacetamide
CID 40608479
N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzamide
CID 135413606

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide (CID 135794417) is (2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide is CCCc1cc(=O)[nH]c(S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)n1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide?
The InChIKey is RVCHMRIXEOXYFO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-3-8-18-14-20(28)26-23(25-18)30-21(16-9-5-4-6-10-16)22(29)24-19-12-7-11-17(13-19)15(2)27/h4-7,9-14,21H,3,8H2,1-2H3,(H,24,29)(H,25,26,28)/t21-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide?
(2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide has a molecular weight of 421.52 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 135794417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).