N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide

C24H24ClN5O3S — CID 50841542

IUPACN-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide
SMILESCn1c(=O)c2nc(SCCC(=O)Nc3ccccc3Cl)n(CCc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C24H24ClN5O3S/c1-28-21-20(22(32)29(2)24(28)33)27-23(30(21)14-12-16-8-4-3-5-9-16)34-15-13-19(31)26-18-11-7-6-10-17(18)25/h3-11H,12-15H2,1-2H3,(H,26,31)
InChIKeySAYOPRCQTNHZBW-UHFFFAOYSA-N
MW498.01 g/mol
LogP3.45
Rot. Bonds8

About N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide

N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide (PubChem CID 50841542) has the molecular formula C24H24ClN5O3S and a molecular weight of 498.01 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide
PubChem CID50841542
Molecular FormulaC24H24ClN5O3S
Molecular Weight498.01 g/mol
Exact Mass497.13
IUPAC NameN-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide
SMILESCn1c(=O)c2nc(SCCC(=O)Nc3ccccc3Cl)n(CCc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C24H24ClN5O3S/c1-28-21-20(22(32)29(2)24(28)33)27-23(30(21)14-12-16-8-4-3-5-9-16)34-15-13-19(31)26-18-11-7-6-10-17(18)25/h3-11H,12-15H2,1-2H3,(H,26,31)
InChIKeySAYOPRCQTNHZBW-UHFFFAOYSA-N
XLogP3.45
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 50841566
3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 50841567
N-(3-chlorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841664
N-naphthalen-1-yl-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287650
N-(3,5-difluorophenyl)-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841638
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
N-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387870
N-(2-chlorophenyl)-3-phenylsulfanylpropanamide
CID 7965800
benzyl-[3-(2-chloroanilino)-3-oxopropyl]-methylazanium
CID 6981256
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
N-[(2-ethoxyphenyl)methyl]-3-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylpropanamide
CID 50841518
ethyl 2-[[2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 26843128

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide?
The IUPAC name of N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide (CID 50841542) is N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide is Cn1c(=O)c2nc(SCCC(=O)Nc3ccccc3Cl)n(CCc3ccccc3)c2n(C)c1=O.
What is the InChIKey of N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide?
The InChIKey is SAYOPRCQTNHZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3S/c1-28-21-20(22(32)29(2)24(28)33)27-23(30(21)14-12-16-8-4-3-5-9-16)34-15-13-19(31)26-18-11-7-6-10-17(18)25/h3-11H,12-15H2,1-2H3,(H,26,31).
What are the key properties of N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide?
N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide has a molecular weight of 498.01 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[1,3-dimethyl-2,6-dioxo-9-(2-phenylethyl)purin-8-yl]sulfanylpropanamide is sourced from PubChem (CID 50841542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).