8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one

C20H24N4O3S — CID 18432846

IUPAC8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCn1c(=O)[nH]c(=S)c2[nH]c(Cc3ccc(OC)c(OC4CCCC4)c3)nc21
InChIInChI=1S/C20H24N4O3S/c1-3-24-18-17(19(28)23-20(24)25)21-16(22-18)11-12-8-9-14(26-2)15(10-12)27-13-6-4-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,21,22)(H,23,25,28)
InChIKeyFPLSUXQNHGSLEX-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.72
Rot. Bonds6

About 8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one

8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 18432846) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one
PubChem CID18432846
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCn1c(=O)[nH]c(=S)c2[nH]c(Cc3ccc(OC)c(OC4CCCC4)c3)nc21
InChIInChI=1S/C20H24N4O3S/c1-3-24-18-17(19(28)23-20(24)25)21-16(22-18)11-12-8-9-14(26-2)15(10-12)27-13-6-4-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,21,22)(H,23,25,28)
InChIKeyFPLSUXQNHGSLEX-UHFFFAOYSA-N
XLogP3.72
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-7H-purine-2,6-dithione
CID 18473623
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6-(ethylamino)-7H-purine-2-thione
CID 18473646
6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-5-nitroso-2-sulfanylidenepyrimidin-4-one
CID 18473505
(3-cyclopentyloxy-4-methoxyphenyl)methyl cyclohexanecarboxylate
CID 174456641
1,3-dichloro-2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]benzene
CID 21221257
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,2-oxazol-5-amine
CID 67811905
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865862
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
N-[6-amino-1-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]-2-methylpropanamide
CID 18473588
ethyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)ethyl]pyrazole-1-carboxylate
CID 70088740

Frequently Asked Questions

What is the IUPAC name of 8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one (CID 18432846) is 8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one is CCn1c(=O)[nH]c(=S)c2[nH]c(Cc3ccc(OC)c(OC4CCCC4)c3)nc21.
What is the InChIKey of 8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is FPLSUXQNHGSLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-3-24-18-17(19(28)23-20(24)25)21-16(22-18)11-12-8-9-14(26-2)15(10-12)27-13-6-4-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,21,22)(H,23,25,28).
What are the key properties of 8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one?
8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 400.50 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-3-ethyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 18432846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).