6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione

C24H25ClN4O4S — CID 91179941

IUPAC6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ncncc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H25ClN4O4S/c1-32-19-7-6-14(10-16(19)25)8-9-24(15-4-2-3-5-15)11-18(30)20(22(31)33-24)34-23-28-17-12-26-13-27-21(17)29-23/h6-7,10,12-13,15,20H,2-5,8-9,11H2,1H3,(H,26,27,28,29)
InChIKeyJEKZMVIBAYXRQY-UHFFFAOYSA-N
MW501.01 g/mol
LogP4.55
Rot. Bonds7

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione (PubChem CID 91179941) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione
PubChem CID91179941
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC Name6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ncncc4[nH]3)C(=O)O2)cc1Cl
InChIInChI=1S/C24H25ClN4O4S/c1-32-19-7-6-14(10-16(19)25)8-9-24(15-4-2-3-5-15)11-18(30)20(22(31)33-24)34-23-28-17-12-26-13-27-21(17)29-23/h6-7,10,12-13,15,20H,2-5,8-9,11H2,1H3,(H,26,27,28,29)
InChIKeyJEKZMVIBAYXRQY-UHFFFAOYSA-N
XLogP4.55
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione with MolForge

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Related Compounds

3-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 91074545
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 91174771
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-8-ylsulfanyl)-3H-pyran-6-one
CID 58762201
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(7H-purin-2-ylsulfanyl)-3H-pyran-6-one
CID 58762697
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-3H-pyran-6-one
CID 58762744
2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-3H-pyran-6-one
CID 58762773
3-[(2-amino-7H-purin-6-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 69058978
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(5-pyridin-3-yl-1H-imidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 90770712
3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 90901145
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 90975535
3-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
CID 91126179
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxane-2,4-dione
CID 91270822

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione?
The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione (CID 91179941) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione?
The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nc4ncncc4[nH]3)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione?
The InChIKey is JEKZMVIBAYXRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-32-19-7-6-14(10-16(19)25)8-9-24(15-4-2-3-5-15)11-18(30)20(22(31)33-24)34-23-28-17-12-26-13-27-21(17)29-23/h6-7,10,12-13,15,20H,2-5,8-9,11H2,1H3,(H,26,27,28,29).
What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione?
6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione has a molecular weight of 501.01 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-(7H-purin-8-ylsulfanyl)oxane-2,4-dione is sourced from PubChem (CID 91179941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).