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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).