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

C21H20N5O3S2+ — CID 78344963

IUPAC2-[(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
SMILESCc1ccc(NC(=O)CSC2=NC(c3cccs3)=NC3=[N+](C)C(=O)N(C)C(=O)C23)cc1
InChIInChI=1S/C21H19N5O3S2/c1-12-6-8-13(9-7-12)22-15(27)11-31-19-16-18(25(2)21(29)26(3)20(16)28)23-17(24-19)14-5-4-10-30-14/h4-10,16H,11H2,1-3H3/p+1
InChIKeyKOBKCOIAIUOWCO-UHFFFAOYSA-O
MW454.56 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 78344963) has the molecular formula C21H20N5O3S2+ and a molecular weight of 454.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID78344963
Molecular FormulaC21H20N5O3S2+
Molecular Weight454.56 g/mol
Exact Mass454.10
IUPAC Name2-[(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
SMILESCc1ccc(NC(=O)CSC2=NC(c3cccs3)=NC3=[N+](C)C(=O)N(C)C(=O)C23)cc1
InChIInChI=1S/C21H19N5O3S2/c1-12-6-8-13(9-7-12)22-15(27)11-31-19-16-18(25(2)21(29)26(3)20(16)28)23-17(24-19)14-5-4-10-30-14/h4-10,16H,11H2,1-3H3/p+1
InChIKeyKOBKCOIAIUOWCO-UHFFFAOYSA-O
XLogP2.84
TPSA94.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(4-methylphenyl)-2-(6-thiophen-2-ylpyridazin-3-yl)sulfanylacetamide
CID 20900437
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
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4192362
N-(4-ethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071879
N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 1442388
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 997661
N-(4-methylphenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27525037
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 46661707

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)CSC2=NC(c3cccs3)=NC3=[N+](C)C(=O)N(C)C(=O)C23)cc1.
What is the InChIKey of 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?
The InChIKey is KOBKCOIAIUOWCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N5O3S2/c1-12-6-8-13(9-7-12)22-15(27)11-31-19-16-18(25(2)21(29)26(3)20(16)28)23-17(24-19)14-5-4-10-30-14/h4-10,16H,11H2,1-3H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 454.56 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78344963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).