4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid

C17H17N5O3S — CID 3937364

IUPAC4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid
SMILESO=C(CCCCn1cnc2c(=S)nc[nH]c21)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17N5O3S/c23-13(21-12-6-4-11(5-7-12)17(24)25)3-1-2-8-22-10-20-14-15(22)18-9-19-16(14)26/h4-7,9-10H,1-3,8H2,(H,21,23)(H,24,25)(H,18,19,26)
InChIKeyQWUZXTDHPGGAAU-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.00
Rot. Bonds7

About 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid

4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid (PubChem CID 3937364) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid
PubChem CID3937364
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid
SMILESO=C(CCCCn1cnc2c(=S)nc[nH]c21)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H17N5O3S/c23-13(21-12-6-4-11(5-7-12)17(24)25)3-1-2-8-22-10-20-14-15(22)18-9-19-16(14)26/h4-7,9-10H,1-3,8H2,(H,21,23)(H,24,25)(H,18,19,26)
InChIKeyQWUZXTDHPGGAAU-UHFFFAOYSA-N
XLogP3.00
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Leteprinim
CID 135409548
4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
4-[(2-Chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
CID 16746121
ethyl 4-({[3-(1H-imidazol-1-yl)propyl]carbamothioyl}amino)benzoate
CID 2891425
Methyl 4-[[[[3-(1H-imidazol-1-yl)propyl]amino]thioxomethyl]amino]benzoate
CID 3192431
methyl 4-(3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)propanamido)benzoate
CID 44406444
3-({[4-(1H-imidazol-1-yl)phenyl]formamido}methyl)benzoic acid
CID 91647007
methyl 4-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116268
2-hydroxy-4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid
CID 4403843
4-[(8-oxo-9-phenyl-7H-purin-2-yl)amino]benzoic acid
CID 44448430
4-[[3-[[[6-(Aminomethyl)pyrimidin-4-yl]amino]methyl]benzoyl]amino]benzoic acid;hydrochloride
CID 135186030

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid?
The IUPAC name of 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid (CID 3937364) is 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid.
What is the SMILES notation for 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid?
The canonical SMILES for 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid is O=C(CCCCn1cnc2c(=S)nc[nH]c21)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid?
The InChIKey is QWUZXTDHPGGAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c23-13(21-12-6-4-11(5-7-12)17(24)25)3-1-2-8-22-10-20-14-15(22)18-9-19-16(14)26/h4-7,9-10H,1-3,8H2,(H,21,23)(H,24,25)(H,18,19,26).
What are the key properties of 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid?
4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid has a molecular weight of 371.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid is sourced from PubChem (CID 3937364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).