methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate

C17H18ClFN2O4S — CID 141498798

IUPACmethyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2cccc(F)c2Cl)c(=O)n([C@@H](C)CSC)c1=O
InChIInChI=1S/C17H18ClFN2O4S/c1-10(9-26-3)21-16(23)12(11-5-4-6-13(19)15(11)18)7-20(17(21)24)8-14(22)25-2/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyRDOXJNCNFPLUIF-JTQLQIEISA-N
MW400.86 g/mol
LogP2.57
Rot. Bonds6

About methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate

methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate (PubChem CID 141498798) has the molecular formula C17H18ClFN2O4S and a molecular weight of 400.86 g/mol. Its IUPAC name is methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
PubChem CID141498798
Molecular FormulaC17H18ClFN2O4S
Molecular Weight400.86 g/mol
Exact Mass400.07
IUPAC Namemethyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2cccc(F)c2Cl)c(=O)n([C@@H](C)CSC)c1=O
InChIInChI=1S/C17H18ClFN2O4S/c1-10(9-26-3)21-16(23)12(11-5-4-6-13(19)15(11)18)7-20(17(21)24)8-14(22)25-2/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1
InChIKeyRDOXJNCNFPLUIF-JTQLQIEISA-N
XLogP2.57
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 121437310
2-[5-(2-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 134261752
[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]methyl acetate
CID 134261784
[5-(2-chloro-3-fluorophenyl)-3-(1-methylsulfonylpropan-2-yl)-2,4-dioxopyrimidin-1-yl]methyl acetate
CID 134261510
methyl 2-[5-(2,3-difluorophenyl)-3-methyl-2,4-dioxopyrimidin-1-yl]acetate
CID 141498833
5-[[2-[5-(2-chloro-3-fluorophenyl)-3-[(2R)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetyl]amino]-N-pyridin-2-yl-2,3-dihydro-1H-indene-2-carboxamide
CID 155112497
2-[5-(2-chloro-3-fluorophenyl)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-2,4-dioxopyrimidin-1-yl]acetic acid
CID 121437302
5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-1H-pyrimidine-2,4-dione
CID 121437299
2-[5-(2-chloro-3-fluorophenyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]-N-[(2R)-6'-oxospiro[1,3-dihydroindene-2,5'-7H-cyclopenta[b]pyridine]-5-yl]acetamide
CID 157264130
2-[5-(5-chloro-2-methoxyphenyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetic acid
CID 134261744
methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate
CID 141498816
5-(2-chloro-3-fluorophenyl)-1-[2-[(2S)-2-methyl-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-2-oxoethyl]-3-propan-2-ylpyrimidine-2,4-dione
CID 134261764

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate (CID 141498798) is methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate is COC(=O)Cn1cc(-c2cccc(F)c2Cl)c(=O)n([C@@H](C)CSC)c1=O.
What is the InChIKey of methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate?
The InChIKey is RDOXJNCNFPLUIF-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18ClFN2O4S/c1-10(9-26-3)21-16(23)12(11-5-4-6-13(19)15(11)18)7-20(17(21)24)8-14(22)25-2/h4-7,10H,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate?
methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate has a molecular weight of 400.86 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate is sourced from PubChem (CID 141498798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).