methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate

C18H16FN3O5S — CID 6486410

IUPACmethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21
InChIInChI=1S/C18H16FN3O5S/c1-27-15(24)8-20-14(23)10-21-13-6-7-28-16(13)17(25)22(18(21)26)9-11-2-4-12(19)5-3-11/h2-7H,8-10H2,1H3,(H,20,23)
InChIKeyCBBRQFJAIRZQJJ-UHFFFAOYSA-N
MW405.41 g/mol
LogP0.70
Rot. Bonds6

About methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate

methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate (PubChem CID 6486410) has the molecular formula C18H16FN3O5S and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate
PubChem CID6486410
Molecular FormulaC18H16FN3O5S
Molecular Weight405.41 g/mol
Exact Mass405.08
IUPAC Namemethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21
InChIInChI=1S/C18H16FN3O5S/c1-27-15(24)8-20-14(23)10-21-13-6-7-28-16(13)17(25)22(18(21)26)9-11-2-4-12(19)5-3-11/h2-7H,8-10H2,1H3,(H,20,23)
InChIKeyCBBRQFJAIRZQJJ-UHFFFAOYSA-N
XLogP0.70
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate with MolForge

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Related Compounds

3-(3-Methoxy-propyl)-1-(2-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486348
3-(3-Methoxy-propyl)-1-(3-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486354
3-(3-Methoxy-propyl)-1-(4-methyl-benzyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486361
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
6-(1-{[(Butan-2-YL)carbamoyl]methyl}-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-D]pyrimidin-3-YL)-N-[(2-chlorophenyl)methyl]hexanamide
CID 15989109
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 3237000
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-(2,4-dioxo-1,4-dihydrothieno[3,2-d]pyrimidin-3(2H)-yl)-N-(4-fluorobenzyl)propanamide
CID 4582299
1-(3-Fluoro-benzyl)-3-(3-methoxy-propyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 6486352

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate (CID 6486410) is methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate is COC(=O)CNC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21.
What is the InChIKey of methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate?
The InChIKey is CBBRQFJAIRZQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O5S/c1-27-15(24)8-20-14(23)10-21-13-6-7-28-16(13)17(25)22(18(21)26)9-11-2-4-12(19)5-3-11/h2-7H,8-10H2,1H3,(H,20,23).
What are the key properties of methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate?
methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate has a molecular weight of 405.41 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 6486410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).