2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide

C20H18FN3O3S2 — CID 75285886

IUPAC2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)N(CCc2cccs2)C(=O)C2SC=CC21)Nc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3S2/c21-13-3-5-14(6-4-13)22-17(25)12-24-16-8-11-29-18(16)19(26)23(20(24)27)9-7-15-2-1-10-28-15/h1-6,8,10-11,16,18H,7,9,12H2,(H,22,25)
InChIKeyZQBZSKJOYKULHT-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.33
Rot. Bonds6

About 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide

2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 75285886) has the molecular formula C20H18FN3O3S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID75285886
Molecular FormulaC20H18FN3O3S2
Molecular Weight431.51 g/mol
Exact Mass431.08
IUPAC Name2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1C(=O)N(CCc2cccs2)C(=O)C2SC=CC21)Nc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3S2/c21-13-3-5-14(6-4-13)22-17(25)12-24-16-8-11-29-18(16)19(26)23(20(24)27)9-7-15-2-1-10-28-15/h1-6,8,10-11,16,18H,7,9,12H2,(H,22,25)
InChIKeyZQBZSKJOYKULHT-UHFFFAOYSA-N
XLogP3.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 75285882
2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 75285880
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255377
N-(2-chloro-6-methylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255408
N-(4-chlorophenyl)-2-[1-(4-fluorophenyl)-2,5-dioxo-3-(2-thiophen-2-ylethyl)imidazolidin-4-yl]acetamide
CID 4918768
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 75255680
2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 73328133
N-(2,3-dihydro-1H-inden-1-yl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 75255423
N-(4-fluorophenyl)-2-(2-thiophen-2-ylethylcarbamoylamino)acetamide
CID 134000912
2-[3-(3-chlorophenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 75285231
methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28748799
N-(4-acetylphenyl)-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)quinazolin-1-yl]acetamide
CID 46925575

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide (CID 75285886) is 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1C(=O)N(CCc2cccs2)C(=O)C2SC=CC21)Nc1ccc(F)cc1.
What is the InChIKey of 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is ZQBZSKJOYKULHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S2/c21-13-3-5-14(6-4-13)22-17(25)12-24-16-8-11-29-18(16)19(26)23(20(24)27)9-7-15-2-1-10-28-15/h1-6,8,10-11,16,18H,7,9,12H2,(H,22,25).
What are the key properties of 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 431.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 75285886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).