ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate

C16H17N3O4S — CID 135561440

IUPACethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C16H17N3O4S/c1-2-23-15(22)9-17-14(21)10-24-16-18-12(8-13(20)19-16)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyWKQKKZLCKAHNDD-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.21
Rot. Bonds7

About ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 135561440) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
PubChem CID135561440
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Nameethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C16H17N3O4S/c1-2-23-15(22)9-17-14(21)10-24-16-18-12(8-13(20)19-16)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyWKQKKZLCKAHNDD-UHFFFAOYSA-N
XLogP1.21
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
ethyl 2-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 136617162
ethyl 2-[4-methyl-2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-1,3-thiazol-5-yl]acetate
CID 135473663
N-(3-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435927
N-(2,3-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435482
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552414
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135448826
N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135496922
N-(3-fluoro-4-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135963869
4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135665626
N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135403338
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135413660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate (CID 135561440) is ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is WKQKKZLCKAHNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-2-23-15(22)9-17-14(21)10-24-16-18-12(8-13(20)19-16)11-6-4-3-5-7-11/h3-8H,2,9-10H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 347.40 g/mol, XLogP of 1.21, 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]acetyl]amino]acetate is sourced from PubChem (CID 135561440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).