3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid

C16H16N4O6S — CID 135413716

IUPAC3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid
SMILESCCc1c(C)nc(SCC(=O)Nc2cc(C(=O)O)cc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C16H16N4O6S/c1-3-12-8(2)17-16(19-14(12)22)27-7-13(21)18-10-4-9(15(23)24)5-11(6-10)20(25)26/h4-6H,3,7H2,1-2H3,(H,18,21)(H,23,24)(H,17,19,22)
InChIKeyAKBQJOLPHXDXRM-UHFFFAOYSA-N
MW392.39 g/mol
LogP1.98
Rot. Bonds7

About 3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid

3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid (PubChem CID 135413716) has the molecular formula C16H16N4O6S and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid
PubChem CID135413716
Molecular FormulaC16H16N4O6S
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid
SMILESCCc1c(C)nc(SCC(=O)Nc2cc(C(=O)O)cc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C16H16N4O6S/c1-3-12-8(2)17-16(19-14(12)22)27-7-13(21)18-10-4-9(15(23)24)5-11(6-10)20(25)26/h4-6H,3,7H2,1-2H3,(H,18,21)(H,23,24)(H,17,19,22)
InChIKeyAKBQJOLPHXDXRM-UHFFFAOYSA-N
XLogP1.98
TPSA155.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid
CID 2982124
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 135399434
N-(3-chlorophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561961
2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 135538797
N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713659
methyl 2-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135438244
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 135561915
N-(3-nitrophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135773925
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135492064
2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-piperidin-1-ylphenyl)acetamide
CID 135593095
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135439705
N-[(E)-benzylideneamino]-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136632205

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid?
The IUPAC name of 3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid (CID 135413716) is 3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid is CCc1c(C)nc(SCC(=O)Nc2cc(C(=O)O)cc([N+](=O)[O-])c2)[nH]c1=O.
What is the InChIKey of 3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid?
The InChIKey is AKBQJOLPHXDXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S/c1-3-12-8(2)17-16(19-14(12)22)27-7-13(21)18-10-4-9(15(23)24)5-11(6-10)20(25)26/h4-6H,3,7H2,1-2H3,(H,18,21)(H,23,24)(H,17,19,22).
What are the key properties of 3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid?
3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid has a molecular weight of 392.39 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 135413716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).