7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione

C24H24N6O3S — CID 155356450

IUPAC7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNSc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C24H24N6O3S/c1-2-29-14-25-22-21(29)23(32)28-24(33)30(22)13-16-5-3-15(4-6-16)12-26-34-18-8-9-19-17(11-18)7-10-20(31)27-19/h3-6,8-9,11,14,26H,2,7,10,12-13H2,1H3,(H,27,31)(H,28,32,33)
InChIKeyHZIQSJWNLMSGMY-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.64
Rot. Bonds7

About 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione

7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione (PubChem CID 155356450) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione
PubChem CID155356450
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione
SMILESCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNSc2ccc3c(c2)CCC(=O)N3)cc1
InChIInChI=1S/C24H24N6O3S/c1-2-29-14-25-22-21(29)23(32)28-24(33)30(22)13-16-5-3-15(4-6-16)12-26-34-18-8-9-19-17(11-18)7-10-20(31)27-19/h3-6,8-9,11,14,26H,2,7,10,12-13H2,1H3,(H,27,31)(H,28,32,33)
InChIKeyHZIQSJWNLMSGMY-UHFFFAOYSA-N
XLogP2.64
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

3-[[2,5-dimethoxy-4-[[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356222
3-[[4-[[(4-aminophenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356453
3-[[4-[[(4-cyclohexyloxyphenyl)sulfanylamino]methyl]phenyl]methyl]-7-ethylpurine-2,6-dione
CID 155356459
1-cyclopentyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]methanesulfonamide
CID 142577868
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-4-phenylbenzenesulfonamide
CID 142577823
2-ethyl-N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
CID 155356344
N-[3-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methylsulfamoyl]phenyl]acetamide
CID 142577864
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1,3-benzothiazole-5-sulfonamide
CID 142577822
N-[[4-[(7-ethyl-2,6-dioxopurin-3-yl)methyl]phenyl]methyl]-1-propylpyrazole-4-carboxamide
CID 142577814
3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione
CID 70421078
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 55571831
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione (CID 155356450) is 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione is CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNSc2ccc3c(c2)CCC(=O)N3)cc1.
What is the InChIKey of 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is HZIQSJWNLMSGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-2-29-14-25-22-21(29)23(32)28-24(33)30(22)13-16-5-3-15(4-6-16)12-26-34-18-8-9-19-17(11-18)7-10-20(31)27-19/h3-6,8-9,11,14,26H,2,7,10,12-13H2,1H3,(H,27,31)(H,28,32,33).
What are the key properties of 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione?
7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 476.56 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-[[4-[[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfanylamino]methyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 155356450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).