methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

C15H15N3O4S — CID 110379512

IUPACmethyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1nccc(=O)[nH]1
InChIInChI=1S/C15H15N3O4S/c1-9(23-15-16-8-7-12(19)18-15)13(20)17-11-6-4-3-5-10(11)14(21)22-2/h3-9H,1-2H3,(H,17,20)(H,16,18,19)
InChIKeyGBAGDEOZKSKHKQ-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.68
Rot. Bonds5

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

methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 110379512) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
PubChem CID110379512
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Namemethyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)Sc1nccc(=O)[nH]1
InChIInChI=1S/C15H15N3O4S/c1-9(23-15-16-8-7-12(19)18-15)13(20)17-11-6-4-3-5-10(11)14(21)22-2/h3-9H,1-2H3,(H,17,20)(H,16,18,19)
InChIKeyGBAGDEOZKSKHKQ-UHFFFAOYSA-N
XLogP1.68
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684826
(2S)-N-(2-ethoxyphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575913
(2R)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 7575727
(2R)-N-(2,3-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575734
methyl 2-[2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanoylamino]benzoate
CID 136687593
(2S)-N-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575933
(2R)-N-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575932
N-(2,5-difluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 110379521
methyl 2-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 126115619
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 9143973
(2R)-N-(3,5-dichlorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575861
ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136685506

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (CID 110379512) is methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)Sc1nccc(=O)[nH]1.
What is the InChIKey of methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is GBAGDEOZKSKHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-9(23-15-16-8-7-12(19)18-15)13(20)17-11-6-4-3-5-10(11)14(21)22-2/h3-9H,1-2H3,(H,17,20)(H,16,18,19).
What are the key properties of methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 333.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 110379512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).