2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide

C18H18ClFN3O3S+ — CID 75256025

IUPAC2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C18H17ClFN3O3S/c1-2-3-7-22-17(25)16-14(6-8-27-16)23(18(22)26)10-15(24)21-13-9-11(20)4-5-12(13)19/h4-6,8-9,16H,2-3,7,10H2,1H3/p+1
InChIKeyJKBDWGWLORZSSA-UHFFFAOYSA-O
MW410.88 g/mol
LogP3.26
Rot. Bonds6

About 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide

2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide (PubChem CID 75256025) has the molecular formula C18H18ClFN3O3S+ and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide
PubChem CID75256025
Molecular FormulaC18H18ClFN3O3S+
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C18H17ClFN3O3S/c1-2-3-7-22-17(25)16-14(6-8-27-16)23(18(22)26)10-15(24)21-13-9-11(20)4-5-12(13)19/h4-6,8-9,16H,2-3,7,10H2,1H3/p+1
InChIKeyJKBDWGWLORZSSA-UHFFFAOYSA-O
XLogP3.26
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.26
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-(2-chloro-5-fluorophenyl)acetamide with MolForge

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

Launch Full Analysis

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-(2-chloro-5-fluorophenyl)acetamide?
The IUPAC name of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide (CID 75256025) is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide.
What is the SMILES notation for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide?
The canonical SMILES for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide is CCCCN1C(=O)C2SC=CC2=[N+](CC(=O)Nc2cc(F)ccc2Cl)C1=O.
What is the InChIKey of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide?
The InChIKey is JKBDWGWLORZSSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17ClFN3O3S/c1-2-3-7-22-17(25)16-14(6-8-27-16)23(18(22)26)10-15(24)21-13-9-11(20)4-5-12(13)19/h4-6,8-9,16H,2-3,7,10H2,1H3/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-(2-chloro-5-fluorophenyl)acetamide?
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-(2-chloro-5-fluorophenyl)acetamide has a molecular weight of 410.88 g/mol, XLogP of 3.26, 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-(2-chloro-5-fluorophenyl)acetamide is sourced from PubChem (CID 75256025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).