N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide

C17H20N5O4S+ — CID 78468978

IUPACN-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSC2=NC3C(=O)N(C)C(=O)N(C)C3=[N+]2C)cc1
InChIInChI=1S/C17H19N5O4S/c1-20-14-13(15(24)22(3)17(25)21(14)2)19-16(20)27-9-12(23)18-10-5-7-11(26-4)8-6-10/h5-8,13H,9H2,1-4H3/p+1
InChIKeySUEUKNHGTWXEQL-UHFFFAOYSA-O
MW390.45 g/mol
LogP0.67
Rot. Bonds4

About N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide

N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide (PubChem CID 78468978) has the molecular formula C17H20N5O4S+ and a molecular weight of 390.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
PubChem CID78468978
Molecular FormulaC17H20N5O4S+
Molecular Weight390.45 g/mol
Exact Mass390.12
IUPAC NameN-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSC2=NC3C(=O)N(C)C(=O)N(C)C3=[N+]2C)cc1
InChIInChI=1S/C17H19N5O4S/c1-20-14-13(15(24)22(3)17(25)21(14)2)19-16(20)27-9-12(23)18-10-5-7-11(26-4)8-6-10/h5-8,13H,9H2,1-4H3/p+1
InChIKeySUEUKNHGTWXEQL-UHFFFAOYSA-O
XLogP0.67
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 134138570
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CID 47094711
N-(4-methoxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 3361602
2-(4-aminophenyl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3846730
N-[4-(4-methoxyphenyl)sulfanylphenyl]-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 166204215
2-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 7424436
2-[[4,6-bis(2-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2027718
2-[[2,5-bis(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 15990329
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
N-(4-methoxyphenyl)-4-[(2-methylsulfanylacetyl)amino]benzamide
CID 8884327
N-(4-acetylphenyl)-2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide (CID 78468978) is N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSC2=NC3C(=O)N(C)C(=O)N(C)C3=[N+]2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The InChIKey is SUEUKNHGTWXEQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5O4S/c1-20-14-13(15(24)22(3)17(25)21(14)2)19-16(20)27-9-12(23)18-10-5-7-11(26-4)8-6-10/h5-8,13H,9H2,1-4H3/p+1.
What are the key properties of N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide has a molecular weight of 390.45 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 78468978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).