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

C22H20N5O4S2+ — CID 73329364

IUPACN-(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
SMILESCC(=O)c1ccc(NC(=O)CSC2=NC(c3cccs3)=NC3=[N+](C)C(=O)N(C)C(=O)C23)cc1
InChIInChI=1S/C22H19N5O4S2/c1-12(28)13-6-8-14(9-7-13)23-16(29)11-33-20-17-19(26(2)22(31)27(3)21(17)30)24-18(25-20)15-5-4-10-32-15/h4-10,17H,11H2,1-3H3/p+1
InChIKeyUODVYOCGWHFSLN-UHFFFAOYSA-O
MW482.57 g/mol
LogP2.73
Rot. Bonds5

About 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

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 (PubChem CID 73329364) has the molecular formula C22H20N5O4S2+ and a molecular weight of 482.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID73329364
Molecular FormulaC22H20N5O4S2+
Molecular Weight482.57 g/mol
Exact Mass482.10
IUPAC NameN-(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
SMILESCC(=O)c1ccc(NC(=O)CSC2=NC(c3cccs3)=NC3=[N+](C)C(=O)N(C)C(=O)C23)cc1
InChIInChI=1S/C22H19N5O4S2/c1-12(28)13-6-8-14(9-7-13)23-16(29)11-33-20-17-19(26(2)22(31)27(3)21(17)30)24-18(25-20)15-5-4-10-32-15/h4-10,17H,11H2,1-3H3/p+1
InChIKeyUODVYOCGWHFSLN-UHFFFAOYSA-O
XLogP2.73
TPSA111.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-naphthalen-1-yl-2-[(1,3,7-trimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
CID 78314152
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
2-[(1,3-dimethyl-2,4-dioxo-7-propan-2-yl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 73450454
N-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22775651
N-(4-acetylphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190359
N-(4-acetylphenyl)-2-(5-oxo-3-thiophen-2-yl-1,2,4-oxadiazol-4-yl)acetamide
CID 51099628
N-(4-ethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071879
N-(4-acetylphenyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 17253069
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
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc(NC(=O)CSC2=NC(c3cccs3)=NC3=[N+](C)C(=O)N(C)C(=O)C23)cc1.
What is the InChIKey of 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?
The InChIKey is UODVYOCGWHFSLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19N5O4S2/c1-12(28)13-6-8-14(9-7-13)23-16(29)11-33-20-17-19(26(2)22(31)27(3)21(17)30)24-18(25-20)15-5-4-10-32-15/h4-10,17H,11H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 482.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 73329364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).