8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

C16H15ClN4O3S — CID 165004518

IUPAC8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCc1cc(C(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1Cl
InChIInChI=1S/C16H15ClN4O3S/c1-8-6-9(4-5-10(8)17)11(22)7-25-15-18-12-13(19-15)20(2)16(24)21(3)14(12)23/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyPYTPJYJTCSZVQV-UHFFFAOYSA-N
MW378.84 g/mol
LogP1.90
Rot. Bonds4

About 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione

8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 165004518) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID165004518
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
SMILESCc1cc(C(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1Cl
InChIInChI=1S/C16H15ClN4O3S/c1-8-6-9(4-5-10(8)17)11(22)7-25-15-18-12-13(19-15)20(2)16(24)21(3)14(12)23/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyPYTPJYJTCSZVQV-UHFFFAOYSA-N
XLogP1.90
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione with MolForge

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Related Compounds

8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one;bis(1,3-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-6-sulfanylidene-7H-purin-2-one);1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-sulfanylidene-7H-purin-2-one;8-[2-(4-hydroxy-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one;8-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 165012168
N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 23857745
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 155514100
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829410
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
1-methyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-3,7-dihydropurine-2,6-dione
CID 155927311
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2360952
1,3-dimethyl-8-[(5-methyl-1,2-oxazol-4-yl)methylsulfanyl]-7H-purine-2,6-dione
CID 91650442

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione (CID 165004518) is 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione is Cc1cc(C(=O)CSc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1Cl.
What is the InChIKey of 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is PYTPJYJTCSZVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-8-6-9(4-5-10(8)17)11(22)7-25-15-18-12-13(19-15)20(2)16(24)21(3)14(12)23/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione?
8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 378.84 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 165004518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).