3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C18H17FN4O3S — CID 3237000

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN4O3S/c19-12-1-3-13(4-2-12)21-6-8-22(9-7-21)15(24)11-23-17(25)16-14(5-10-27-16)20-18(23)26/h1-5,10H,6-9,11H2,(H,20,26)
InChIKeyADSATDBCDMWLHT-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.24
Rot. Bonds3

About 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 3237000) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID3237000
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN4O3S/c19-12-1-3-13(4-2-12)21-6-8-22(9-7-21)15(24)11-23-17(25)16-14(5-10-27-16)20-18(23)26/h1-5,10H,6-9,11H2,(H,20,26)
InChIKeyADSATDBCDMWLHT-UHFFFAOYSA-N
XLogP1.24
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-(3-ethyl-2,4-dioxo-3,4-dihydrothieno[3,2-d]pyrimidin-1(2H)-yl)acetamide
CID 6486186
3-Benzyl-1-[2-(2-fluoroanilino)-2-oxoethyl]-N~6~,N~6~,5-trimethyl-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-D]pyrimidine-6-carboxamide
CID 4232233
6-[1-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-phenylhexanamide
CID 12004607
6-[1-{2-[(3-methoxypropyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl]-N-phenylhexanamide
CID 12004821
N-(2-aminophenyl)-4-((2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10157327
N-(2-aminophenyl)-4-((1-ethyl-2,4-dioxo-1,2-dihydrothieno[3,2-d]pyrimidin-3(4H)-yl)methyl)benzamide
CID 10202306
2-mercapto-3-phenylthieno[3,2-d]pyrimidin-4(3H)-one
CID 1478348
3-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3236489
N-cycloheptyl-2-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)acetamide
CID 3239877
3-(4-methylphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3240471
2-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(4-methylcyclohexyl)acetamide
CID 3240619
3-{3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl}thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 3241176

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 3237000) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C(Cn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ADSATDBCDMWLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c19-12-1-3-13(4-2-12)21-6-8-22(9-7-21)15(24)11-23-17(25)16-14(5-10-27-16)20-18(23)26/h1-5,10H,6-9,11H2,(H,20,26).
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 388.42 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 3237000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).