2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid

C37H23F9N4O10S2 — CID 87393279

IUPAC2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid
SMILESCn1nc(C(F)(F)F)cc1-c1cccc2c(=O)c(C(=O)NCC(=O)O)c(O)sc12.O=C(O)CNC(=O)c1c(O)sc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C20H11F6NO5S.C17H12F3N3O5S/c21-19(22,23)9-4-8(5-10(6-9)20(24,25)26)11-2-1-3-12-15(30)14(18(32)33-16(11)12)17(31)27-7-13(28)29;1-23-9(5-10(22-23)17(18,19)20)7-3-2-4-8-13(26)12(16(28)29-14(7)8)15(27)21-6-11(24)25/h1-6,32H,7H2,(H,27,31)(H,28,29);2-5,28H,6H2,1H3,(H,21,27)(H,24,25)
InChIKeyHRLFPNMEXDGDDB-UHFFFAOYSA-N
MW918.72 g/mol
LogP6.69
Rot. Bonds8

About 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid

2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid (PubChem CID 87393279) has the molecular formula C37H23F9N4O10S2 and a molecular weight of 918.72 g/mol. Its IUPAC name is 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid
PubChem CID87393279
Molecular FormulaC37H23F9N4O10S2
Molecular Weight918.72 g/mol
Exact Mass918.07
IUPAC Name2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid
SMILESCn1nc(C(F)(F)F)cc1-c1cccc2c(=O)c(C(=O)NCC(=O)O)c(O)sc12.O=C(O)CNC(=O)c1c(O)sc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C20H11F6NO5S.C17H12F3N3O5S/c21-19(22,23)9-4-8(5-10(6-9)20(24,25)26)11-2-1-3-12-15(30)14(18(32)33-16(11)12)17(31)27-7-13(28)29;1-23-9(5-10(22-23)17(18,19)20)7-3-2-4-8-13(26)12(16(28)29-14(7)8)15(27)21-6-11(24)25/h1-6,32H,7H2,(H,27,31)(H,28,29);2-5,28H,6H2,1H3,(H,21,27)(H,24,25)
InChIKeyHRLFPNMEXDGDDB-UHFFFAOYSA-N
XLogP6.69
TPSA225.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500918.72
LogP ≤ 56.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[(7-fluoro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid
CID 67420904
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144
2-[[6-chloro-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,4-dioxothiochromene-3-carbonyl]amino]acetic acid
CID 46204286
2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
CID 67420540
2-[[7-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[(2-hydroxy-4-oxo-7-phenylthiochromene-3-carbonyl)amino]acetic acid
CID 67421000
2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid
CID 67420577
2-[(2-hydroxy-4-oxo-7-pyridin-3-ylthiochromene-3-carbonyl)amino]acetic acid
CID 67420893
3-[5-[2-methyl-3-oxo-6-(trifluoromethyl)pyridazin-4-yl]naphthalen-1-yl]propanoic acid
CID 170587550
1-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-phenylhydrazine
CID 169386944
2-[[4-hydroxy-8-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734827
2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
CID 67421291
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 3859816

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid (CID 87393279) is 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid is Cn1nc(C(F)(F)F)cc1-c1cccc2c(=O)c(C(=O)NCC(=O)O)c(O)sc12.O=C(O)CNC(=O)c1c(O)sc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2c1=O.
What is the InChIKey of 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid?
The InChIKey is HRLFPNMEXDGDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6NO5S.C17H12F3N3O5S/c21-19(22,23)9-4-8(5-10(6-9)20(24,25)26)11-2-1-3-12-15(30)14(18(32)33-16(11)12)17(31)27-7-13(28)29;1-23-9(5-10(22-23)17(18,19)20)7-3-2-4-8-13(26)12(16(28)29-14(7)8)15(27)21-6-11(24)25/h1-6,32H,7H2,(H,27,31)(H,28,29);2-5,28H,6H2,1H3,(H,21,27)(H,24,25).
What are the key properties of 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid?
2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid has a molecular weight of 918.72 g/mol, XLogP of 6.69, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 87393279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).