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

C19H21FN3O3S+ — CID 75255985

IUPAC2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)NCc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H20FN3O3S/c1-2-3-9-22-18(25)17-15(8-10-27-17)23(19(22)26)12-16(24)21-11-13-4-6-14(20)7-5-13/h4-8,10,17H,2-3,9,11-12H2,1H3/p+1
InChIKeyDYIZUVWTGXRJIM-UHFFFAOYSA-O
MW390.46 g/mol
LogP2.29
Rot. Bonds7

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

2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 75255985) has the molecular formula C19H21FN3O3S+ and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID75255985
Molecular FormulaC19H21FN3O3S+
Molecular Weight390.46 g/mol
Exact Mass390.13
IUPAC Name2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCCCN1C(=O)C2SC=CC2=[N+](CC(=O)NCc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H20FN3O3S/c1-2-3-9-22-18(25)17-15(8-10-27-17)23(19(22)26)12-16(24)21-11-13-4-6-14(20)7-5-13/h4-8,10,17H,2-3,9,11-12H2,1H3/p+1
InChIKeyDYIZUVWTGXRJIM-UHFFFAOYSA-O
XLogP2.29
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.29
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-(3,4,5-trimethoxyphenyl)acetamide
CID 75256009
N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75255378
3-(2,5-dioxopyrrol-1-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 75295671
N-[(4-fluorophenyl)methyl]-2-propylsulfonylacetamide
CID 47207572
N-[(4-fluorophenyl)methyl]-4-oxo-3-pentyl-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 73218413
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
N-[(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]acetamide
CID 108997698
N-[(4-ethylphenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 5045191
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 8860911
N-[(4-ethylphenyl)methyl]butanamide
CID 110779517
N'-[(4-fluorophenyl)methyl]-2-methylpentanediamide
CID 68558290
N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73451125

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-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide (CID 75255985) is 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]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-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide is CCCCN1C(=O)C2SC=CC2=[N+](CC(=O)NCc2ccc(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-fluorophenyl)methyl]acetamide?
The InChIKey is DYIZUVWTGXRJIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN3O3S/c1-2-3-9-22-18(25)17-15(8-10-27-17)23(19(22)26)12-16(24)21-11-13-4-6-14(20)7-5-13/h4-8,10,17H,2-3,9,11-12H2,1H3/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-fluorophenyl)methyl]acetamide?
2-(3-butyl-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 390.46 g/mol, XLogP of 2.29, 7 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-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 75255985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).