N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C17H17Cl2N5O3S — CID 4007298

IUPACN-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H17Cl2N5O3S/c1-4-24-13-14(22(2)17(27)23(3)15(13)26)21-16(24)28-8-12(25)20-11-6-5-9(18)7-10(11)19/h5-7H,4,8H2,1-3H3,(H,20,25)
InChIKeyYRDQYIZEQDKWQS-UHFFFAOYSA-N
MW442.33 g/mol
LogP2.49
Rot. Bonds5

About N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 4007298) has the molecular formula C17H17Cl2N5O3S and a molecular weight of 442.33 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID4007298
Molecular FormulaC17H17Cl2N5O3S
Molecular Weight442.33 g/mol
Exact Mass441.04
IUPAC NameN-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H17Cl2N5O3S/c1-4-24-13-14(22(2)17(27)23(3)15(13)26)21-16(24)28-8-12(25)20-11-6-5-9(18)7-10(11)19/h5-7H,4,8H2,1-3H3,(H,20,25)
InChIKeyYRDQYIZEQDKWQS-UHFFFAOYSA-N
XLogP2.49
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1138398
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3178494
N'-acetyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetohydrazide
CID 3178475
N-[(E)-benzylideneamino]-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 164885647
N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3153527
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 4007298) is N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is YRDQYIZEQDKWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O3S/c1-4-24-13-14(22(2)17(27)23(3)15(13)26)21-16(24)28-8-12(25)20-11-6-5-9(18)7-10(11)19/h5-7H,4,8H2,1-3H3,(H,20,25).
What are the key properties of N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 442.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 4007298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).