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

C24H25ClF3N4O2S- — CID 59405341

IUPAC8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate
SMILESCCCCCn1c2nc(Cl)nc-2c([O-])n(CCCc2sc3cc(C(F)(F)F)ccc3c2CC)c1=O
InChIInChI=1S/C24H26ClF3N4O2S/c1-3-5-6-11-31-20-19(29-22(25)30-20)21(33)32(23(31)34)12-7-8-17-15(4-2)16-10-9-14(24(26,27)28)13-18(16)35-17/h9-10,13,33H,3-8,11-12H2,1-2H3/p-1
InChIKeyLWPJIEQARYOBHU-UHFFFAOYSA-M
MW526.00 g/mol
LogP5.89
Rot. Bonds9

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

8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate (PubChem CID 59405341) has the molecular formula C24H25ClF3N4O2S- and a molecular weight of 526.00 g/mol. Its IUPAC name is 8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate.

Molecular Properties

Compound Name8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate
PubChem CID59405341
Molecular FormulaC24H25ClF3N4O2S-
Molecular Weight526.00 g/mol
Exact Mass525.13
IUPAC Name8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate
SMILESCCCCCn1c2nc(Cl)nc-2c([O-])n(CCCc2sc3cc(C(F)(F)F)ccc3c2CC)c1=O
InChIInChI=1S/C24H26ClF3N4O2S/c1-3-5-6-11-31-20-19(29-22(25)30-20)21(33)32(23(31)34)12-7-8-17-15(4-2)16-10-9-14(24(26,27)28)13-18(16)35-17/h9-10,13,33H,3-8,11-12H2,1-2H3/p-1
InChIKeyLWPJIEQARYOBHU-UHFFFAOYSA-M
XLogP5.89
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate?
The IUPAC name of 8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate (CID 59405341) is 8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate.
What is the SMILES notation for 8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate?
The canonical SMILES for 8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate is CCCCCn1c2nc(Cl)nc-2c([O-])n(CCCc2sc3cc(C(F)(F)F)ccc3c2CC)c1=O.
What is the InChIKey of 8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate?
The InChIKey is LWPJIEQARYOBHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H26ClF3N4O2S/c1-3-5-6-11-31-20-19(29-22(25)30-20)21(33)32(23(31)34)12-7-8-17-15(4-2)16-10-9-14(24(26,27)28)13-18(16)35-17/h9-10,13,33H,3-8,11-12H2,1-2H3/p-1.
What are the key properties of 8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate?
8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate has a molecular weight of 526.00 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[3-[3-ethyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-2-oxo-3-pentylpurin-6-olate is sourced from PubChem (CID 59405341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).