4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide

C25H24FN3O3S — CID 22428126

IUPAC4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C25H24FN3O3S/c1-17-4-6-18(7-5-17)15-27-22(30)3-2-13-28-24(31)23-21(12-14-33-23)29(25(28)32)16-19-8-10-20(26)11-9-19/h4-12,14H,2-3,13,15-16H2,1H3,(H,27,30)
InChIKeySIRCSYAKWZRINL-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.82
Rot. Bonds8

About 4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide

4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 22428126) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
PubChem CID22428126
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C25H24FN3O3S/c1-17-4-6-18(7-5-17)15-27-22(30)3-2-13-28-24(31)23-21(12-14-33-23)29(25(28)32)16-19-8-10-20(26)11-9-19/h4-12,14H,2-3,13,15-16H2,1H3,(H,27,30)
InChIKeySIRCSYAKWZRINL-UHFFFAOYSA-N
XLogP3.82
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(2-amino-2-oxoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 15992023
N-[(4-fluorophenyl)methyl]-6-[1-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428314
N-(1,3-benzodioxol-5-ylmethyl)-6-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428170
N-benzyl-6-[1-[(3-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 22428299
2-(3-butyl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46923188
N-[(4-fluorophenyl)methyl]-6-[1-[(5-formyl-2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 18559113
4-[1-[2-(2-ethoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428131
5-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-methylphenyl)methyl]pentanamide
CID 2135221
N-[(2-chlorophenyl)methyl]-6-[1-[(4-chlorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 2134757
3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22428041
2-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 18592412
5-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
CID 50763304

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 22428126) is 4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is SIRCSYAKWZRINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-17-4-6-18(7-5-17)15-27-22(30)3-2-13-28-24(31)23-21(12-14-33-23)29(25(28)32)16-19-8-10-20(26)11-9-19/h4-12,14H,2-3,13,15-16H2,1H3,(H,27,30).
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide?
4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 465.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 22428126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).