2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C20H20FN3O4S — CID 6486383

IUPAC2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)NCC1CCCO1
InChIInChI=1S/C20H20FN3O4S/c21-14-5-3-13(4-6-14)11-24-19(26)18-16(7-9-29-18)23(20(24)27)12-17(25)22-10-15-2-1-8-28-15/h3-7,9,15H,1-2,8,10-12H2,(H,22,25)
InChIKeyQLSMXBVJHABLQK-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.71
Rot. Bonds6

About 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 6486383) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID6486383
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)NCC1CCCO1
InChIInChI=1S/C20H20FN3O4S/c21-14-5-3-13(4-6-14)11-24-19(26)18-16(7-9-29-18)23(20(24)27)12-17(25)22-10-15-2-1-8-28-15/h3-7,9,15H,1-2,8,10-12H2,(H,22,25)
InChIKeyQLSMXBVJHABLQK-UHFFFAOYSA-N
XLogP1.71
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46922963
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 46925423
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 46922605
2-(6-benzyl-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95098159
2-[2,4-dioxo-3-(oxolan-2-ylmethyl)quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 110278215
2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 12005191
2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 125130792
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 46922614
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide
CID 46922598
2-[6-[(2-fluorophenyl)methyl]-5,7-dioxo-[1,2]thiazolo[4,3-d]pyrimidin-4-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 53153098
2-[3-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71841390
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922656

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 6486383) is 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)NCC1CCCO1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is QLSMXBVJHABLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c21-14-5-3-13(4-6-14)11-24-19(26)18-16(7-9-29-18)23(20(24)27)12-17(25)22-10-15-2-1-8-28-15/h3-7,9,15H,1-2,8,10-12H2,(H,22,25).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 417.46 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 6486383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).