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

C93H96ClN25O15S12 — CID 165012168

IUPAC8-[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
SMILESCOc1ccc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)cc1.Cc1cc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)ccc1Cl.Cc1cc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)ccc1O.Cc1ccc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)cc1.Cc1ccc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)cc1.Cn1c(=S)c2[nH]c(SCC(=O)N3CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C16H15ClN4O2S2.2C16H16N4O3S2.2C16H16N4O2S2.C13H17N5O3S2/c1-8-6-9(4-5-10(8)17)11(22)7-25-15-18-12-13(19-15)20(2)16(23)21(3)14(12)24;1-19-13-12(14(24)20(2)16(19)22)17-15(18-13)25-8-11(21)9-4-6-10(23-3)7-5-9;1-8-6-9(4-5-10(8)21)11(22)7-25-15-17-12-13(18-15)19(2)16(23)20(3)14(12)24;2*1-9-4-6-10(7-5-9)11(21)8-24-15-17-12-13(18-15)19(2)16(22)20(3)14(12)23;1-16-10-9(11(22)17(2)13(16)20)14-12(15-10)23-7-8(19)18-3-5-21-6-4-18/h4-6H,7H2,1-3H3,(H,18,19);4-7H,8H2,1-3H3,(H,17,18);4-6,21H,7H2,1-3H3,(H,17,18);2*4-7H,8H2,1-3H3,(H,17,18);3-7H2,1-2H3,(H,14,15)
InChIKeyJWEZJIMITHJHJR-UHFFFAOYSA-N
MW2224.21 g/mol
LogP13.40
Rot. Bonds24

About 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

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 (PubChem CID 165012168) has the molecular formula C93H96ClN25O15S12 and a molecular weight of 2224.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID165012168
Molecular FormulaC93H96ClN25O15S12
Molecular Weight2224.21 g/mol
Exact Mass2221.39
IUPAC Name8-[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
SMILESCOc1ccc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)cc1.Cc1cc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)ccc1Cl.Cc1cc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)ccc1O.Cc1ccc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)cc1.Cc1ccc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)cc1.Cn1c(=S)c2[nH]c(SCC(=O)N3CCOCC3)nc2n(C)c1=O
InChIInChI=1S/C16H15ClN4O2S2.2C16H16N4O3S2.2C16H16N4O2S2.C13H17N5O3S2/c1-8-6-9(4-5-10(8)17)11(22)7-25-15-18-12-13(19-15)20(2)16(23)21(3)14(12)24;1-19-13-12(14(24)20(2)16(19)22)17-15(18-13)25-8-11(21)9-4-6-10(23-3)7-5-9;1-8-6-9(4-5-10(8)21)11(22)7-25-15-17-12-13(18-15)19(2)16(23)20(3)14(12)24;2*1-9-4-6-10(7-5-9)11(21)8-24-15-17-12-13(18-15)19(2)16(22)20(3)14(12)23;1-16-10-9(11(22)17(2)13(16)20)14-12(15-10)23-7-8(19)18-3-5-21-6-4-18/h4-6H,7H2,1-3H3,(H,18,19);4-7H,8H2,1-3H3,(H,17,18);4-6,21H,7H2,1-3H3,(H,17,18);2*4-7H,8H2,1-3H3,(H,17,18);3-7H2,1-2H3,(H,14,15)
InChIKeyJWEZJIMITHJHJR-UHFFFAOYSA-N
XLogP13.40
TPSA478.01 Ų
H-Bond Donors7
H-Bond Acceptors45
Rotatable Bonds24
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002224.21
LogP ≤ 513.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

8-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 165004518
7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16800720
1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135412427
8-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 155514100
1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one
CID 98170604
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16506223
[2-(4-methoxyphenyl)-2-oxoethyl] morpholine-4-carbodithioate
CID 24894420
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 3431885
2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239261
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135514886
4-(4-hydroxy-3-methylphenyl)-6-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-1H-pyrimidin-2-one
CID 135900164
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 863936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)cc1.Cc1cc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)ccc1Cl.Cc1cc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)ccc1O.Cc1ccc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)cc1.Cc1ccc(C(=O)CSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)cc1.Cn1c(=S)c2[nH]c(SCC(=O)N3CCOCC3)nc2n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is JWEZJIMITHJHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S2.2C16H16N4O3S2.2C16H16N4O2S2.C13H17N5O3S2/c1-8-6-9(4-5-10(8)17)11(22)7-25-15-18-12-13(19-15)20(2)16(23)21(3)14(12)24;1-19-13-12(14(24)20(2)16(19)22)17-15(18-13)25-8-11(21)9-4-6-10(23-3)7-5-9;1-8-6-9(4-5-10(8)21)11(22)7-25-15-17-12-13(18-15)19(2)16(23)20(3)14(12)24;2*1-9-4-6-10(7-5-9)11(21)8-24-15-17-12-13(18-15)19(2)16(22)20(3)14(12)23;1-16-10-9(11(22)17(2)13(16)20)14-12(15-10)23-7-8(19)18-3-5-21-6-4-18/h4-6H,7H2,1-3H3,(H,18,19);4-7H,8H2,1-3H3,(H,17,18);4-6,21H,7H2,1-3H3,(H,17,18);2*4-7H,8H2,1-3H3,(H,17,18);3-7H2,1-2H3,(H,14,15).
What are the key properties of 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?
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 has a molecular weight of 2224.21 g/mol, XLogP of 13.40, 24 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165012168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).