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

C14H13N3O4S — CID 135473410

IUPAC4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H13N3O4S/c1-8-6-11(18)17-14(15-8)22-7-12(19)16-10-4-2-9(3-5-10)13(20)21/h2-6H,7H2,1H3,(H,16,19)(H,20,21)(H,15,17,18)
InChIKeyDSKWGTOUGSOCFI-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.51
Rot. Bonds5

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

4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 135473410) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID135473410
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H13N3O4S/c1-8-6-11(18)17-14(15-8)22-7-12(19)16-10-4-2-9(3-5-10)13(20)21/h2-6H,7H2,1H3,(H,16,19)(H,20,21)(H,15,17,18)
InChIKeyDSKWGTOUGSOCFI-UHFFFAOYSA-N
XLogP1.51
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 135473410) is 4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is DSKWGTOUGSOCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-8-6-11(18)17-14(15-8)22-7-12(19)16-10-4-2-9(3-5-10)13(20)21/h2-6H,7H2,1H3,(H,16,19)(H,20,21)(H,15,17,18).
What are the key properties of 4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 319.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 135473410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).