2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate

C19H17BrClF3N2O4S — CID 173283213

IUPAC2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
SMILESCCSCCOC(=O)C(=CBr)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C19H17BrClF3N2O4S/c1-3-31-7-6-30-17(28)13(10-20)12-8-11(4-5-14(12)21)26-16(27)9-15(19(22,23)24)25(2)18(26)29/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyGMKCHSFNBZHFRC-UHFFFAOYSA-N
MW541.77 g/mol
LogP4.24
Rot. Bonds7

About 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate

2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate (PubChem CID 173283213) has the molecular formula C19H17BrClF3N2O4S and a molecular weight of 541.77 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
PubChem CID173283213
Molecular FormulaC19H17BrClF3N2O4S
Molecular Weight541.77 g/mol
Exact Mass539.97
IUPAC Name2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
SMILESCCSCCOC(=O)C(=CBr)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C19H17BrClF3N2O4S/c1-3-31-7-6-30-17(28)13(10-20)12-8-11(4-5-14(12)21)26-16(27)9-15(19(22,23)24)25(2)18(26)29/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyGMKCHSFNBZHFRC-UHFFFAOYSA-N
XLogP4.24
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.77
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The IUPAC name of 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate (CID 173283213) is 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The canonical SMILES for 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate is CCSCCOC(=O)C(=CBr)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
The InChIKey is GMKCHSFNBZHFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClF3N2O4S/c1-3-31-7-6-30-17(28)13(10-20)12-8-11(4-5-14(12)21)26-16(27)9-15(19(22,23)24)25(2)18(26)29/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate?
2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate has a molecular weight of 541.77 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 173283213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).