N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide

C20H22N5O4S+ — CID 73452493

IUPACN-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSC2=C(C)C=NC3=[N+](C)C(=O)N(C)C(=O)C23)c1
InChIInChI=1S/C20H21N5O4S/c1-11-9-21-18-16(19(28)25(4)20(29)24(18)3)17(11)30-10-15(27)23-14-7-5-6-13(8-14)22-12(2)26/h5-9,16H,10H2,1-4H3,(H-,22,23,26,27)/p+1
InChIKeyGQMYKVSVGDOSHP-UHFFFAOYSA-O
MW428.49 g/mol
LogP1.92
Rot. Bonds5

About N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide

N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide (PubChem CID 73452493) has the molecular formula C20H22N5O4S+ and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
PubChem CID73452493
Molecular FormulaC20H22N5O4S+
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC NameN-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSC2=C(C)C=NC3=[N+](C)C(=O)N(C)C(=O)C23)c1
InChIInChI=1S/C20H21N5O4S/c1-11-9-21-18-16(19(28)25(4)20(29)24(18)3)17(11)30-10-15(27)23-14-7-5-6-13(8-14)22-12(2)26/h5-9,16H,10H2,1-4H3,(H-,22,23,26,27)/p+1
InChIKeyGQMYKVSVGDOSHP-UHFFFAOYSA-O
XLogP1.92
TPSA110.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 73452548
2-[(1,3-dimethyl-2,4-dioxo-6-propan-2-yl-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 74513021
2-[[1,3-dimethyl-7-(2-methylpropyl)-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl]sulfanyl]-N-phenylacetamide
CID 78460016
2-[(1,3-dimethyl-2,4-dioxo-7-thiophen-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 78344963
N-(4-acetylphenyl)-2-[(1,3-dimethyl-2,4-dioxo-7-thiophen-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
CID 73329364
N-(3-acetamidophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 882650
2-[[1,3-dimethyl-6-(2-methylpropyl)-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 74513221
6-ethyl-1,3-dimethyl-5-methylsulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
CID 73452542
N-(3-acetamidophenyl)-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 4797149
N-(3-fluorophenyl)-2-[(1,3,9-trimethyl-2,6-dioxo-5H-purin-9-ium-8-yl)sulfanyl]acetamide
CID 78468999
N-(3-acetamidophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135490028
1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
CID 74513150

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide (CID 73452493) is N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSC2=C(C)C=NC3=[N+](C)C(=O)N(C)C(=O)C23)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
The InChIKey is GQMYKVSVGDOSHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N5O4S/c1-11-9-21-18-16(19(28)25(4)20(29)24(18)3)17(11)30-10-15(27)23-14-7-5-6-13(8-14)22-12(2)26/h5-9,16H,10H2,1-4H3,(H-,22,23,26,27)/p+1.
What are the key properties of N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide has a molecular weight of 428.49 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[(1,3,6-trimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 73452493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).