N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

C20H24N3O3S+ — CID 75284254

IUPACN-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[N+]1=C2C=CSC2C(=O)N(CC(C)C)C1=O
InChIInChI=1S/C20H23N3O3S/c1-4-14-7-5-6-8-15(14)21-17(24)12-22-16-9-10-27-18(16)19(25)23(20(22)26)11-13(2)3/h5-10,13,18H,4,11-12H2,1-3H3/p+1
InChIKeyMLFSLMZFXACYNT-UHFFFAOYSA-O
MW386.50 g/mol
LogP2.89
Rot. Bonds6

About N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 75284254) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID75284254
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC NameN-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCCc1ccccc1NC(=O)C[N+]1=C2C=CSC2C(=O)N(CC(C)C)C1=O
InChIInChI=1S/C20H23N3O3S/c1-4-14-7-5-6-8-15(14)21-17(24)12-22-16-9-10-27-18(16)19(25)23(20(22)26)11-13(2)3/h5-10,13,18H,4,11-12H2,1-3H3/p+1
InChIKeyMLFSLMZFXACYNT-UHFFFAOYSA-O
XLogP2.89
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 75255509
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
N-(2-ethylphenyl)-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 7975944
N-[2-(2-methylpropyl)phenyl]butanamide
CID 130436413
methyl 4-[2-(2-ethylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 20883253
2-(2-aminophenyl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 1134166
[2-(2-ethylanilino)-2-oxoethyl] (2S)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175798
N-(2-ethylphenyl)-2-thiophen-3-ylacetamide
CID 7750935
N-(2-ethylphenyl)-4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 17033824
N-(2-ethylphenyl)-2-(4-phenylphenoxy)propanamide
CID 19191511
N-(2-ethylphenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 4198758

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 75284254) is N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is CCc1ccccc1NC(=O)C[N+]1=C2C=CSC2C(=O)N(CC(C)C)C1=O.
What is the InChIKey of N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is MLFSLMZFXACYNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-4-14-7-5-6-8-15(14)21-17(24)12-22-16-9-10-27-18(16)19(25)23(20(22)26)11-13(2)3/h5-10,13,18H,4,11-12H2,1-3H3/p+1.
What are the key properties of N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 386.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 75284254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).