1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate

C21H22ClN4O2S- — CID 59405328

IUPAC1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate
SMILESCCCCCn1c2nc(Cl)nc-2c([O-])n(CCCc2cc3ccccc3s2)c1=O
InChIInChI=1S/C21H23ClN4O2S/c1-2-3-6-11-25-18-17(23-20(22)24-18)19(27)26(21(25)28)12-7-9-15-13-14-8-4-5-10-16(14)29-15/h4-5,8,10,13,27H,2-3,6-7,9,11-12H2,1H3/p-1
InChIKeyMAPVUKFJGSPARD-UHFFFAOYSA-M
MW429.95 g/mol
LogP4.31
Rot. Bonds8

About 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate

1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate (PubChem CID 59405328) has the molecular formula C21H22ClN4O2S- and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate.

Molecular Properties

Compound Name1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate
PubChem CID59405328
Molecular FormulaC21H22ClN4O2S-
Molecular Weight429.95 g/mol
Exact Mass429.12
IUPAC Name1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate
SMILESCCCCCn1c2nc(Cl)nc-2c([O-])n(CCCc2cc3ccccc3s2)c1=O
InChIInChI=1S/C21H23ClN4O2S/c1-2-3-6-11-25-18-17(23-20(22)24-18)19(27)26(21(25)28)12-7-9-15-13-14-8-4-5-10-16(14)29-15/h4-5,8,10,13,27H,2-3,6-7,9,11-12H2,1H3/p-1
InChIKeyMAPVUKFJGSPARD-UHFFFAOYSA-M
XLogP4.31
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate 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

8-Chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate
CID 59405341
1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7,8-dihydro-2H-purine
CID 68520239

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate?
The IUPAC name of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate (CID 59405328) is 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate.
What is the SMILES notation for 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate?
The canonical SMILES for 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate is CCCCCn1c2nc(Cl)nc-2c([O-])n(CCCc2cc3ccccc3s2)c1=O.
What is the InChIKey of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate?
The InChIKey is MAPVUKFJGSPARD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23ClN4O2S/c1-2-3-6-11-25-18-17(23-20(22)24-18)19(27)26(21(25)28)12-7-9-15-13-14-8-4-5-10-16(14)29-15/h4-5,8,10,13,27H,2-3,6-7,9,11-12H2,1H3/p-1.
What are the key properties of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate?
1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate has a molecular weight of 429.95 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-2-oxo-3-pentylpurin-6-olate is sourced from PubChem (CID 59405328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).