5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

C22H20Cl2N2O6S — CID 57273373

IUPAC5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)c(Cc2cccc(Oc3ccc(Cl)c(Cl)c3)c2)cn1[C@H]1O[C@@H](CO)C(O)C1O
InChIInChI=1S/C22H20Cl2N2O6S/c23-15-5-4-14(8-16(15)24)31-13-3-1-2-11(7-13)6-12-9-26(22(30)25-20(12)33)21-19(29)18(28)17(10-27)32-21/h1-5,7-9,17-19,21,27-29H,6,10H2,(H,25,30,33)/t17-,18?,19?,21-/m0/s1
InChIKeyWSXQGAOLXMVJQB-OXKPJDFFSA-N
MW511.38 g/mol
LogP3.21
Rot. Bonds6

About 5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one

5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (PubChem CID 57273373) has the molecular formula C22H20Cl2N2O6S and a molecular weight of 511.38 g/mol. Its IUPAC name is 5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
PubChem CID57273373
Molecular FormulaC22H20Cl2N2O6S
Molecular Weight511.38 g/mol
Exact Mass510.04
IUPAC Name5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
SMILESO=c1[nH]c(=S)c(Cc2cccc(Oc3ccc(Cl)c(Cl)c3)c2)cn1[C@H]1O[C@@H](CO)C(O)C1O
InChIInChI=1S/C22H20Cl2N2O6S/c23-15-5-4-14(8-16(15)24)31-13-3-1-2-11(7-13)6-12-9-26(22(30)25-20(12)33)21-19(29)18(28)17(10-27)32-21/h1-5,7-9,17-19,21,27-29H,6,10H2,(H,25,30,33)/t17-,18?,19?,21-/m0/s1
InChIKeyWSXQGAOLXMVJQB-OXKPJDFFSA-N
XLogP3.21
TPSA116.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-2-one
CID 54330289
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[[3-(4-methylphenoxy)phenyl]methyl]-2-oxo-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 18394890
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 71594712
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
5-benzhydryl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 18394989
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one
CID 57011274
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-5-[(4-phenoxyphenyl)methyl]-4-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
CID 54131314
5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67460535
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-dione
CID 101335357
5-[(1-benzyltriazol-4-yl)methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123879590
5-(2-bromoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 54322596
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 3032615

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one (CID 57273373) is 5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is O=c1[nH]c(=S)c(Cc2cccc(Oc3ccc(Cl)c(Cl)c3)c2)cn1[C@H]1O[C@@H](CO)C(O)C1O.
What is the InChIKey of 5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
The InChIKey is WSXQGAOLXMVJQB-OXKPJDFFSA-N. The full InChI is InChI=1S/C22H20Cl2N2O6S/c23-15-5-4-14(8-16(15)24)31-13-3-1-2-11(7-13)6-12-9-26(22(30)25-20(12)33)21-19(29)18(28)17(10-27)32-21/h1-5,7-9,17-19,21,27-29H,6,10H2,(H,25,30,33)/t17-,18?,19?,21-/m0/s1.
What are the key properties of 5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one?
5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one has a molecular weight of 511.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,4-dichlorophenoxy)phenyl]methyl]-1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 57273373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).