4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid

C14H11N5O3S — CID 71296853

IUPAC4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSc1ncnc2nc[nH]c12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H11N5O3S/c20-10(19-9-3-1-8(2-4-9)14(21)22)5-23-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,19,20)(H,21,22)(H,15,16,17,18)
InChIKeyGCOCVJYQPZIKHQ-UHFFFAOYSA-N
MW329.34 g/mol
LogP1.78
Rot. Bonds5

About 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid

4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 71296853) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
PubChem CID71296853
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Name4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSc1ncnc2nc[nH]c12)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H11N5O3S/c20-10(19-9-3-1-8(2-4-9)14(21)22)5-23-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,19,20)(H,21,22)(H,15,16,17,18)
InChIKeyGCOCVJYQPZIKHQ-UHFFFAOYSA-N
XLogP1.78
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 19059102
N-naphthalen-1-yl-2-(7H-purin-6-ylsulfanyl)acetamide
CID 21371017
2-(7H-purin-6-ylsulfanyl)-N-[5-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]pentyl]acetamide
CID 21026812
N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 23101849
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide
CID 71671122
N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide
CID 726078
1-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62253611
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874
N-(4-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)benzamide
CID 980154
N-(furan-2-ylmethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 3701880
1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 56736233
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid (CID 71296853) is 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid is O=C(CSc1ncnc2nc[nH]c12)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is GCOCVJYQPZIKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c20-10(19-9-3-1-8(2-4-9)14(21)22)5-23-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7H,5H2,(H,19,20)(H,21,22)(H,15,16,17,18).
What are the key properties of 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid?
4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 329.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 71296853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).