2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide

C16H17ClN5O3S+ — CID 78213480

IUPAC2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
SMILESCN1C(=O)C2C(=NC(SCC(N)=O)=[N+]2Cc2cccc(Cl)c2)N(C)C1=O
InChIInChI=1S/C16H16ClN5O3S/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)26-8-11(18)23)7-9-4-3-5-10(17)6-9/h3-6,12H,7-8H2,1-2H3,(H-,18,23)/p+1
InChIKeyDOARZAFXHQILBH-UHFFFAOYSA-O
MW394.86 g/mol
LogP0.73
Rot. Bonds4

About 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide

2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide (PubChem CID 78213480) has the molecular formula C16H17ClN5O3S+ and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
PubChem CID78213480
Molecular FormulaC16H17ClN5O3S+
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC Name2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
SMILESCN1C(=O)C2C(=NC(SCC(N)=O)=[N+]2Cc2cccc(Cl)c2)N(C)C1=O
InChIInChI=1S/C16H16ClN5O3S/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)26-8-11(18)23)7-9-4-3-5-10(17)6-9/h3-6,12H,7-8H2,1-2H3,(H-,18,23)/p+1
InChIKeyDOARZAFXHQILBH-UHFFFAOYSA-O
XLogP0.73
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide with MolForge

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Related Compounds

1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 74740376
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78207897
8-ethylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78214418
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78202703
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pentylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78316236
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 78208112
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
CID 78350895
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 78304363
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide (CID 78213480) is 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide is CN1C(=O)C2C(=NC(SCC(N)=O)=[N+]2Cc2cccc(Cl)c2)N(C)C1=O.
What is the InChIKey of 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide?
The InChIKey is DOARZAFXHQILBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClN5O3S/c1-20-13-12(14(24)21(2)16(20)25)22(15(19-13)26-8-11(18)23)7-9-4-3-5-10(17)6-9/h3-6,12H,7-8H2,1-2H3,(H-,18,23)/p+1.
What are the key properties of 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide?
2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide has a molecular weight of 394.86 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide is sourced from PubChem (CID 78213480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).