1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione

C21H23ClN4O2S — CID 59405329

IUPAC1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2cc3ccccc3s2)c(=O)c2[nH]c(Cl)nc21
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/h4-5,8,10,13H,2-3,6-7,9,11-12H2,1H3,(H,23,24)
InChIKeyRQLIKARCUHRCCB-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.58
Rot. Bonds8

About 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione

1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione (PubChem CID 59405329) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
PubChem CID59405329
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2cc3ccccc3s2)c(=O)c2[nH]c(Cl)nc21
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/h4-5,8,10,13H,2-3,6-7,9,11-12H2,1H3,(H,23,24)
InChIKeyRQLIKARCUHRCCB-UHFFFAOYSA-N
XLogP4.58
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione (CID 59405329) is 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(CCCc2cc3ccccc3s2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione?
The InChIKey is RQLIKARCUHRCCB-UHFFFAOYSA-N. 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/h4-5,8,10,13H,2-3,6-7,9,11-12H2,1H3,(H,23,24).
What are the key properties of 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione?
1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione has a molecular weight of 430.96 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 59405329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).