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

C21H24FN3O3S — CID 46922598

IUPAC2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21
InChIInChI=1S/C21H24FN3O3S/c1-3-10-23(11-4-2)18(26)14-24-17-9-12-29-19(17)20(27)25(21(24)28)13-15-5-7-16(22)8-6-15/h5-9,12H,3-4,10-11,13-14H2,1-2H3
InChIKeyHTXKXKOIJBZMDE-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.06
Rot. Bonds8

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

2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide (PubChem CID 46922598) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide
PubChem CID46922598
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21
InChIInChI=1S/C21H24FN3O3S/c1-3-10-23(11-4-2)18(26)14-24-17-9-12-29-19(17)20(27)25(21(24)28)13-15-5-7-16(22)8-6-15/h5-9,12H,3-4,10-11,13-14H2,1-2H3
InChIKeyHTXKXKOIJBZMDE-UHFFFAOYSA-N
XLogP3.06
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide (CID 46922598) is 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide is CCCN(CCC)C(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide?
The InChIKey is HTXKXKOIJBZMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-3-10-23(11-4-2)18(26)14-24-17-9-12-29-19(17)20(27)25(21(24)28)13-15-5-7-16(22)8-6-15/h5-9,12H,3-4,10-11,13-14H2,1-2H3.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide?
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N,N-dipropylacetamide has a molecular weight of 417.51 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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,N-dipropylacetamide is sourced from PubChem (CID 46922598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).