3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid

C21H16BrF3N2O4S — CID 86722795

IUPAC3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)N[C@@H]1c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C21H16BrF3N2O4S/c1-10-16(19(30)31-2)17(14-7-6-11(18(28)29)8-15(14)22)26-20(32)27(10)13-5-3-4-12(9-13)21(23,24)25/h3-9,17H,1-2H3,(H,26,32)(H,28,29)/t17-/m1/s1
InChIKeyGLPIHFVJCVVUSB-QGZVFWFLSA-N
MW529.33 g/mol
LogP5.05
Rot. Bonds4

About 3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid

3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid (PubChem CID 86722795) has the molecular formula C21H16BrF3N2O4S and a molecular weight of 529.33 g/mol. Its IUPAC name is 3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid
PubChem CID86722795
Molecular FormulaC21H16BrF3N2O4S
Molecular Weight529.33 g/mol
Exact Mass528.00
IUPAC Name3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)N[C@@H]1c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C21H16BrF3N2O4S/c1-10-16(19(30)31-2)17(14-7-6-11(18(28)29)8-15(14)22)26-20(32)27(10)13-5-3-4-12(9-13)21(23,24)25/h3-9,17H,1-2H3,(H,26,32)(H,28,29)/t17-/m1/s1
InChIKeyGLPIHFVJCVVUSB-QGZVFWFLSA-N
XLogP5.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.33
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid?
The IUPAC name of 3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid (CID 86722795) is 3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)N[C@@H]1c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid?
The InChIKey is GLPIHFVJCVVUSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16BrF3N2O4S/c1-10-16(19(30)31-2)17(14-7-6-11(18(28)29)8-15(14)22)26-20(32)27(10)13-5-3-4-12(9-13)21(23,24)25/h3-9,17H,1-2H3,(H,26,32)(H,28,29)/t17-/m1/s1.
What are the key properties of 3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid?
3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid has a molecular weight of 529.33 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 86722795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).