3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid

C15H14N4O5S — CID 2982124

IUPAC3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid
SMILESCc1cc(C)nc(SCC(=O)Nc2cc(C(=O)O)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H14N4O5S/c1-8-3-9(2)17-15(16-8)25-7-13(20)18-11-4-10(14(21)22)5-12(6-11)19(23)24/h3-6H,7H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyGBVVVYZGZSVACV-UHFFFAOYSA-N
MW362.37 g/mol
LogP2.43
Rot. Bonds6

About 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid

3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid (PubChem CID 2982124) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid
PubChem CID2982124
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC Name3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid
SMILESCc1cc(C)nc(SCC(=O)Nc2cc(C(=O)O)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H14N4O5S/c1-8-3-9(2)17-15(16-8)25-7-13(20)18-11-4-10(14(21)22)5-12(6-11)19(23)24/h3-6H,7H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyGBVVVYZGZSVACV-UHFFFAOYSA-N
XLogP2.43
TPSA135.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid?
The IUPAC name of 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid (CID 2982124) is 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid is Cc1cc(C)nc(SCC(=O)Nc2cc(C(=O)O)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid?
The InChIKey is GBVVVYZGZSVACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c1-8-3-9(2)17-15(16-8)25-7-13(20)18-11-4-10(14(21)22)5-12(6-11)19(23)24/h3-6H,7H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid?
3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid has a molecular weight of 362.37 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 2982124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).