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

C15H15N3O4S — CID 135477240

IUPAC3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C15H15N3O4S/c1-2-10-7-12(19)18-15(17-10)23-8-13(20)16-11-5-3-4-9(6-11)14(21)22/h3-7H,2,8H2,1H3,(H,16,20)(H,21,22)(H,17,18,19)
InChIKeyRGXFIQCTBNTBOK-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.76
Rot. Bonds6

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

3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 135477240) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID135477240
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C15H15N3O4S/c1-2-10-7-12(19)18-15(17-10)23-8-13(20)16-11-5-3-4-9(6-11)14(21)22/h3-7H,2,8H2,1H3,(H,16,20)(H,21,22)(H,17,18,19)
InChIKeyRGXFIQCTBNTBOK-UHFFFAOYSA-N
XLogP1.76
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 135477240) is 3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is CCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is RGXFIQCTBNTBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-2-10-7-12(19)18-15(17-10)23-8-13(20)16-11-5-3-4-9(6-11)14(21)22/h3-7H,2,8H2,1H3,(H,16,20)(H,21,22)(H,17,18,19).
What are the key properties of 3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 333.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 135477240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).