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

C19H14N3O4S- — CID 135665626

IUPAC4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESO=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H15N3O4S/c23-16-10-15(12-4-2-1-3-5-12)21-19(22-16)27-11-17(24)20-14-8-6-13(7-9-14)18(25)26/h1-10H,11H2,(H,20,24)(H,25,26)(H,21,22,23)/p-1
InChIKeyGZEDYOMCLIIYMQ-UHFFFAOYSA-M
MW380.41 g/mol
LogP1.53
Rot. Bonds6

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

4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135665626) has the molecular formula C19H14N3O4S- and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Name4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135665626
Molecular FormulaC19H14N3O4S-
Molecular Weight380.41 g/mol
Exact Mass380.07
IUPAC Name4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESO=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C19H15N3O4S/c23-16-10-15(12-4-2-1-3-5-12)21-19(22-16)27-11-17(24)20-14-8-6-13(7-9-14)18(25)26/h1-10H,11H2,(H,20,24)(H,25,26)(H,21,22,23)/p-1
InChIKeyGZEDYOMCLIIYMQ-UHFFFAOYSA-M
XLogP1.53
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135496922
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-(3-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435927
N-(3-fluoro-4-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135963869
N-(2,3-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135435482
N-(5-chloro-2-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552420
methyl 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135561455
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
N-(2-chloro-4-nitrophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135497473
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 136684700
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(pyridin-2-ylcarbamoyl)acetamide
CID 141358912

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of 4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 135665626) is 4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for 4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for 4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is O=C(CSc1nc(-c2ccccc2)cc(=O)[nH]1)Nc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is GZEDYOMCLIIYMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H15N3O4S/c23-16-10-15(12-4-2-1-3-5-12)21-19(22-16)27-11-17(24)20-14-8-6-13(7-9-14)18(25)26/h1-10H,11H2,(H,20,24)(H,25,26)(H,21,22,23)/p-1.
What are the key properties of 4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 380.41 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135665626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).