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

C20H15Cl2F3N2O5S — CID 139653787

IUPACO-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2,3-dichlorobenzenecarbothioate
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=S)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H15Cl2F3N2O5S/c1-2-6-30-13-7-15(27-8-11(20(23,24)25)17(28)26-19(27)29)32-14(13)9-31-18(33)10-4-3-5-12(21)16(10)22/h1,3-5,8,13-15H,6-7,9H2,(H,26,28,29)/t13-,14+,15+/m0/s1
InChIKeyDCJQDPKWKRFZQE-RRFJBIMHSA-N
MW523.32 g/mol
LogP3.56
Rot. Bonds6

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

O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2,3-dichlorobenzenecarbothioate (PubChem CID 139653787) has the molecular formula C20H15Cl2F3N2O5S and a molecular weight of 523.32 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] 2,3-dichlorobenzenecarbothioate.

Molecular Properties

Compound NameO-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2,3-dichlorobenzenecarbothioate
PubChem CID139653787
Molecular FormulaC20H15Cl2F3N2O5S
Molecular Weight523.32 g/mol
Exact Mass522.00
IUPAC NameO-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2,3-dichlorobenzenecarbothioate
SMILESC#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=S)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H15Cl2F3N2O5S/c1-2-6-30-13-7-15(27-8-11(20(23,24)25)17(28)26-19(27)29)32-14(13)9-31-18(33)10-4-3-5-12(21)16(10)22/h1,3-5,8,13-15H,6-7,9H2,(H,26,28,29)/t13-,14+,15+/m0/s1
InChIKeyDCJQDPKWKRFZQE-RRFJBIMHSA-N
XLogP3.56
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 2,3-dichlorobenzenecarbothioate with MolForge

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Related Compounds

O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 4-ethylbenzenecarbothioate
CID 139653725
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl methylsulfanylformate
CID 139653759
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 N-cyclohexyl-N-ethylcarbamate
CID 139611558
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl octanoate
CID 139611605
1-[(2R,4S,5R)-5-(2-methoxypropan-2-yloxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643413
[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl hexylsulfanylformate
CID 139653847
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-methoxyethoxymethoxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 139643393

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] 2,3-dichlorobenzenecarbothioate?
The IUPAC name of O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2,3-dichlorobenzenecarbothioate (CID 139653787) is O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2,3-dichlorobenzenecarbothioate.
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] 2,3-dichlorobenzenecarbothioate?
The canonical SMILES for O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2,3-dichlorobenzenecarbothioate is C#CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1COC(=S)c1cccc(Cl)c1Cl.
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] 2,3-dichlorobenzenecarbothioate?
The InChIKey is DCJQDPKWKRFZQE-RRFJBIMHSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O5S/c1-2-6-30-13-7-15(27-8-11(20(23,24)25)17(28)26-19(27)29)32-14(13)9-31-18(33)10-4-3-5-12(21)16(10)22/h1,3-5,8,13-15H,6-7,9H2,(H,26,28,29)/t13-,14+,15+/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] 2,3-dichlorobenzenecarbothioate?
O-[[(2R,3S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3-prop-2-ynoxyoxolan-2-yl]methyl] 2,3-dichlorobenzenecarbothioate has a molecular weight of 523.32 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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] 2,3-dichlorobenzenecarbothioate is sourced from PubChem (CID 139653787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).