3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione

C21H21N5O4S — CID 18449502

IUPAC3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(CCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C21H21N5O4S/c1-2-10-25-20(27)18-19(23-17(22-18)13-16-4-3-12-31-16)24(21(25)28)11-9-14-5-7-15(8-6-14)26(29)30/h3-8,12H,2,9-11,13H2,1H3,(H,22,23)
InChIKeyJXHJQCQMGILVQI-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.10
Rot. Bonds8

About 3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione

3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (PubChem CID 18449502) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
PubChem CID18449502
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(CCc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C21H21N5O4S/c1-2-10-25-20(27)18-19(23-17(22-18)13-16-4-3-12-31-16)24(21(25)28)11-9-14-5-7-15(8-6-14)26(29)30/h3-8,12H,2,9-11,13H2,1H3,(H,22,23)
InChIKeyJXHJQCQMGILVQI-UHFFFAOYSA-N
XLogP3.10
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione (CID 18449502) is 3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(CCc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is JXHJQCQMGILVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-2-10-25-20(27)18-19(23-17(22-18)13-16-4-3-12-31-16)24(21(25)28)11-9-14-5-7-15(8-6-14)26(29)30/h3-8,12H,2,9-11,13H2,1H3,(H,22,23).
What are the key properties of 3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione?
3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 439.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 18449502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).