N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

C20H24N3O3S+ — CID 75284272

IUPACN-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1=C2C=CSC2C(=O)N(CC(C)C)C1=O
InChIInChI=1S/C20H23N3O3S/c1-12(2)10-23-19(25)18-15(8-9-27-18)22(20(23)26)11-16(24)21-17-13(3)6-5-7-14(17)4/h5-9,12,18H,10-11H2,1-4H3/p+1
InChIKeyQBQILZXYINFCPE-UHFFFAOYSA-O
MW386.50 g/mol
LogP2.94
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 75284272) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID75284272
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC NameN-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[N+]1=C2C=CSC2C(=O)N(CC(C)C)C1=O
InChIInChI=1S/C20H23N3O3S/c1-12(2)10-23-19(25)18-15(8-9-27-18)22(20(23)26)11-16(24)21-17-13(3)6-5-7-14(17)4/h5-9,12,18H,10-11H2,1-4H3/p+1
InChIKeyQBQILZXYINFCPE-UHFFFAOYSA-O
XLogP2.94
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.94
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-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 75256026
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 156591730
N-(2,6-dimethylphenyl)-2-pyridin-1-ium-1-ylacetamide;hydrochloride
CID 126958731
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 8888782
N-(2,6-dimethylphenyl)-2-[4-(2-methylpropyl)-3,5-dioxopyridazino[4,5-b][1,4]thiazin-6-yl]acetamide
CID 53136512
N-(2,6-dimethylphenyl)-4-methyl-2-(methylamino)pentanamide
CID 110838096
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetamide
CID 53276734
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128
5-(2,6-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 62964697
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
2-(methylamino)-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
CID 119674500
N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 710877

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 75284272) is N-(2,6-dimethylphenyl)-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-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[N+]1=C2C=CSC2C(=O)N(CC(C)C)C1=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is QBQILZXYINFCPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-12(2)10-23-19(25)18-15(8-9-27-18)22(20(23)26)11-16(24)21-17-13(3)6-5-7-14(17)4/h5-9,12,18H,10-11H2,1-4H3/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-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 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 75284272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).