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

C18H22N5O4S+ — CID 78468980

IUPACN-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSC1=NC2C(=O)N(C)C(=O)N(C)C2=[N+]1C
InChIInChI=1S/C18H21N5O4S/c1-5-27-12-9-7-6-8-11(12)19-13(24)10-28-17-20-14-15(21(17)2)22(3)18(26)23(4)16(14)25/h6-9,14H,5,10H2,1-4H3/p+1
InChIKeyGICPOIIKPMVYLB-UHFFFAOYSA-O
MW404.47 g/mol
LogP1.06
Rot. Bonds5

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

N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide (PubChem CID 78468980) has the molecular formula C18H22N5O4S+ and a molecular weight of 404.47 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
PubChem CID78468980
Molecular FormulaC18H22N5O4S+
Molecular Weight404.47 g/mol
Exact Mass404.14
IUPAC NameN-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
SMILESCCOc1ccccc1NC(=O)CSC1=NC2C(=O)N(C)C(=O)N(C)C2=[N+]1C
InChIInChI=1S/C18H21N5O4S/c1-5-27-12-9-7-6-8-11(12)19-13(24)10-28-17-20-14-15(21(17)2)22(3)18(26)23(4)16(14)25/h6-9,14H,5,10H2,1-4H3/p+1
InChIKeyGICPOIIKPMVYLB-UHFFFAOYSA-O
XLogP1.06
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide (CID 78468980) is N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide is CCOc1ccccc1NC(=O)CSC1=NC2C(=O)N(C)C(=O)N(C)C2=[N+]1C.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
The InChIKey is GICPOIIKPMVYLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N5O4S/c1-5-27-12-9-7-6-8-11(12)19-13(24)10-28-17-20-14-15(21(17)2)22(3)18(26)23(4)16(14)25/h6-9,14H,5,10H2,1-4H3/p+1.
What are the key properties of N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide?
N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide has a molecular weight of 404.47 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 78468980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).