ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

C22H21N3O4S — CID 136685506

IUPACethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C22H21N3O4S/c1-3-29-21(28)16-11-7-8-12-17(16)23-20(27)14(2)30-22-24-18(13-19(26)25-22)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyYWHDDFDUKZGPBM-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.73
Rot. Bonds7

About ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 136685506) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
PubChem CID136685506
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Nameethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C22H21N3O4S/c1-3-29-21(28)16-11-7-8-12-17(16)23-20(27)14(2)30-22-24-18(13-19(26)25-22)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H,23,27)(H,24,25,26)
InChIKeyYWHDDFDUKZGPBM-UHFFFAOYSA-N
XLogP3.73
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate with MolForge

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Related Compounds

ethyl 2-[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoylamino]benzoate
CID 136687469
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135667448
(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552301
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 135552240
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480
methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684826
benzyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136685527
(2R)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 135763783
(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763798
(2S)-N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763787
ethyl 2-[2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 17087351
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 135880626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (CID 136685506) is ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)Sc1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is YWHDDFDUKZGPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-3-29-21(28)16-11-7-8-12-17(16)23-20(27)14(2)30-22-24-18(13-19(26)25-22)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H,23,27)(H,24,25,26).
What are the key properties of ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 423.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 136685506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).