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

C19H19F3N3O3S+ — CID 75256026

IUPAC2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C19H18F3N3O3S/c1-2-3-9-24-17(27)16-14(8-10-29-16)25(18(24)28)11-15(26)23-13-6-4-12(5-7-13)19(20,21)22/h4-8,10,16H,2-3,9,11H2,1H3/p+1
InChIKeyBSKNIINSZBSRTB-UHFFFAOYSA-O
MW426.44 g/mol
LogP3.49
Rot. Bonds6

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

2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 75256026) has the molecular formula C19H19F3N3O3S+ and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID75256026
Molecular FormulaC19H19F3N3O3S+
Molecular Weight426.44 g/mol
Exact Mass426.11
IUPAC Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C19H18F3N3O3S/c1-2-3-9-24-17(27)16-14(8-10-29-16)25(18(24)28)11-15(26)23-13-6-4-12(5-7-13)19(20,21)22/h4-8,10,16H,2-3,9,11H2,1H3/p+1
InChIKeyBSKNIINSZBSRTB-UHFFFAOYSA-O
XLogP3.49
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide
CID 75256025
2-(butylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 108993089
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 46923261
2-(propylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 60648393
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 67349157
2-[2-(1-adamantylimino)-3-butyl-1,3-thiazolidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 67349158
2-(5-ethoxy-1-methyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 73451453
(5Z,8Z,11Z,14Z)-N-[4-(trifluoromethyl)phenyl]icosa-5,8,11,14-tetraenamide
CID 130441271
ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 5237078
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4574465
2-(dipropylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 109006608
1,3-dimethyl-2,4,6-trioxo-N-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxamide
CID 70595319

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide (CID 75256026) is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is CCCCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BSKNIINSZBSRTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18F3N3O3S/c1-2-3-9-24-17(27)16-14(8-10-29-16)25(18(24)28)11-15(26)23-13-6-4-12(5-7-13)19(20,21)22/h4-8,10,16H,2-3,9,11H2,1H3/p+1.
What are the key properties of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide?
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 426.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 75256026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).