O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate

C23H23F3N2O6S — CID 139653743

IUPACO-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=S)c1ccccc1OCCC
InChIInChI=1S/C23H23F3N2O6S/c1-3-9-31-16-8-6-5-7-14(16)21(35)33-13-18-17(32-10-4-2)11-19(34-18)28-12-15(23(24,25)26)20(29)27-22(28)30/h2,5-8,12,17-19H,3,9-11,13H2,1H3,(H,27,29,30)/t17-,18+,19+/m0/s1
InChIKeyDZDXXERMZKLDHU-IPMKNSEASA-N
MW512.51 g/mol
LogP3.04
Rot. Bonds9

About O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate

O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate (PubChem CID 139653743) has the molecular formula C23H23F3N2O6S and a molecular weight of 512.51 g/mol. Its IUPAC name is O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate.

Molecular Properties

Compound NameO-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate
PubChem CID139653743
Molecular FormulaC23H23F3N2O6S
Molecular Weight512.51 g/mol
Exact Mass512.12
IUPAC NameO-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=S)c1ccccc1OCCC
InChIInChI=1S/C23H23F3N2O6S/c1-3-9-31-16-8-6-5-7-14(16)21(35)33-13-18-17(32-10-4-2)11-19(34-18)28-12-15(23(24,25)26)20(29)27-22(28)30/h2,5-8,12,17-19H,3,9-11,13H2,1H3,(H,27,29,30)/t17-,18+,19+/m0/s1
InChIKeyDZDXXERMZKLDHU-IPMKNSEASA-N
XLogP3.04
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate with MolForge

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

Launch Full Analysis

Related Compounds

O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2,3-dichlorobenzenecarbothioate
CID 139653787
O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 4-ethylbenzenecarbothioate
CID 139653725
O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] N-butylcarbamothioate
CID 139653737
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octyl carbonate
CID 139611536
decyl [(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl carbonate
CID 139611593
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl methylsulfanylformate
CID 139653759
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octanoate
CID 139611605
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl hexylsulfanylformate
CID 139653847
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl N-cyclohexyl-N-ethylcarbamate
CID 139611558
1-[(2R,4S,5R)-5-(propylsulfanylmethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139653715
1-[(2R,4S,5R)-4-prop-2-ynoxy-5-(tributylsilyloxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139611651
1-[(2R,4S,5R)-5-(2-methoxypropan-2-yloxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643413

Frequently Asked Questions

What is the IUPAC name of O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate?
The IUPAC name of O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate (CID 139653743) is O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate.
What is the SMILES notation for O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate?
The canonical SMILES for O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate is C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=S)c1ccccc1OCCC.
What is the InChIKey of O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate?
The InChIKey is DZDXXERMZKLDHU-IPMKNSEASA-N. The full InChI is InChI=1S/C23H23F3N2O6S/c1-3-9-31-16-8-6-5-7-14(16)21(35)33-13-18-17(32-10-4-2)11-19(34-18)28-12-15(23(24,25)26)20(29)27-22(28)30/h2,5-8,12,17-19H,3,9-11,13H2,1H3,(H,27,29,30)/t17-,18+,19+/m0/s1.
What are the key properties of O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate?
O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate has a molecular weight of 512.51 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2-propoxybenzenecarbothioate is sourced from PubChem (CID 139653743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).