benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate

C26H22ClF4N3O6S2 — CID 142732800

IUPACbenzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate
SMILESCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)N(C)CCC(=O)OSC(=O)c1ccccc1
InChIInChI=1S/C26H22ClF4N3O6S2/c1-14(23(37)32(2)10-9-22(36)40-42-24(38)15-7-5-4-6-8-15)41-19-12-18(17(28)11-16(19)27)34-21(35)13-20(26(29,30)31)33(3)25(34)39/h4-8,11-14H,9-10H2,1-3H3
InChIKeyKNTYDVRXYNSHEJ-UHFFFAOYSA-N
MW648.06 g/mol
LogP4.71
Rot. Bonds8

About benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate

benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 142732800) has the molecular formula C26H22ClF4N3O6S2 and a molecular weight of 648.06 g/mol. Its IUPAC name is benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

Compound Namebenzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate
PubChem CID142732800
Molecular FormulaC26H22ClF4N3O6S2
Molecular Weight648.06 g/mol
Exact Mass647.06
IUPAC Namebenzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate
SMILESCC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)N(C)CCC(=O)OSC(=O)c1ccccc1
InChIInChI=1S/C26H22ClF4N3O6S2/c1-14(23(37)32(2)10-9-22(36)40-42-24(38)15-7-5-4-6-8-15)41-19-12-18(17(28)11-16(19)27)34-21(35)13-20(26(29,30)31)33(3)25(34)39/h4-8,11-14H,9-10H2,1-3H3
InChIKeyKNTYDVRXYNSHEJ-UHFFFAOYSA-N
XLogP4.71
TPSA107.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.06
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate with MolForge

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Related Compounds

3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607549
methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate
CID 153392561
ethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropylacetate
CID 155624714
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-N-[methyl(propan-2-yl)sulfamoyl]acetamide
CID 142226582
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid
CID 151095401
methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate
CID 87344138
3-[4-chloro-2-fluoro-5-(3-methylbut-3-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607575
3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 166967401
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-4-ethoxy-4-oxo-2-propan-2-ylbutanoate
CID 151213582
oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate
CID 155165138
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
CID 90890748
4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate
CID 153392545

Frequently Asked Questions

What is the IUPAC name of benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate?
The IUPAC name of benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate (CID 142732800) is benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate.
What is the SMILES notation for benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate?
The canonical SMILES for benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate is CC(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)C(=O)N(C)CCC(=O)OSC(=O)c1ccccc1.
What is the InChIKey of benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate?
The InChIKey is KNTYDVRXYNSHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N3O6S2/c1-14(23(37)32(2)10-9-22(36)40-42-24(38)15-7-5-4-6-8-15)41-19-12-18(17(28)11-16(19)27)34-21(35)13-20(26(29,30)31)33(3)25(34)39/h4-8,11-14H,9-10H2,1-3H3.
What are the key properties of benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate?
benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 648.06 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 142732800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).