2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C20H21F3N3O3S+ — CID 75255509

IUPAC2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)CCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C20H20F3N3O3S/c1-12(2)7-9-25-18(28)17-15(8-10-30-17)26(19(25)29)11-16(27)24-14-6-4-3-5-13(14)20(21,22)23/h3-6,8,10,12,17H,7,9,11H2,1-2H3/p+1
InChIKeyQHWOAASCYSGEIF-UHFFFAOYSA-O
MW440.47 g/mol
LogP3.73
Rot. Bonds6

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

2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 75255509) has the molecular formula C20H21F3N3O3S+ and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID75255509
Molecular FormulaC20H21F3N3O3S+
Molecular Weight440.47 g/mol
Exact Mass440.13
IUPAC Name2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)CCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C20H20F3N3O3S/c1-12(2)7-9-25-18(28)17-15(8-10-30-17)26(19(25)29)11-16(27)24-14-6-4-3-5-13(14)20(21,22)23/h3-6,8,10,12,17H,7,9,11H2,1-2H3/p+1
InChIKeyQHWOAASCYSGEIF-UHFFFAOYSA-O
XLogP3.73
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.73
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

N-(2-ethylphenyl)-2-[3-(2-methylpropyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75284254
2-(3-methylbutylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109005843
N-ethyl-4-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]pentanamide
CID 134059299
2-(2-methylpyridin-1-ium-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8827004
2-[2-methylpropyl(methylsulfonyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113148570
6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 17034207
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
N-(2-methylpropyl)-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]acetamide
CID 9348957
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 98186401
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
2-(3-phenylpyridin-1-ium-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8876646
2-(1-methylpiperidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 110860768

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 75255509) is 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)CCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QHWOAASCYSGEIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20F3N3O3S/c1-12(2)7-9-25-18(28)17-15(8-10-30-17)26(19(25)29)11-16(27)24-14-6-4-3-5-13(14)20(21,22)23/h3-6,8,10,12,17H,7,9,11H2,1-2H3/p+1.
What are the key properties of 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 440.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 75255509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).