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

C36H25FN2O10S2 — CID 67421000

IUPAC2-[[7-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[(2-hydroxy-4-oxo-7-phenylthiochromene-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)sc2cc(-c3ccc(F)cc3)ccc2c1=O.O=C(O)CNC(=O)c1c(O)sc2cc(-c3ccccc3)ccc2c1=O
InChIInChI=1S/C18H12FNO5S.C18H13NO5S/c19-11-4-1-9(2-5-11)10-3-6-12-13(7-10)26-18(25)15(16(12)23)17(24)20-8-14(21)22;20-14(21)9-19-17(23)15-16(22)12-7-6-11(8-13(12)25-18(15)24)10-4-2-1-3-5-10/h1-7,25H,8H2,(H,20,24)(H,21,22);1-8,24H,9H2,(H,19,23)(H,20,21)
InChIKeyLTXGTCMDSJRNBF-UHFFFAOYSA-N
MW728.73 g/mol
LogP5.04
Rot. Bonds8

About 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

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 (PubChem CID 67421000) has the molecular formula C36H25FN2O10S2 and a molecular weight of 728.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[7-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[(2-hydroxy-4-oxo-7-phenylthiochromene-3-carbonyl)amino]acetic acid
PubChem CID67421000
Molecular FormulaC36H25FN2O10S2
Molecular Weight728.73 g/mol
Exact Mass728.09
IUPAC Name2-[[7-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[(2-hydroxy-4-oxo-7-phenylthiochromene-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)sc2cc(-c3ccc(F)cc3)ccc2c1=O.O=C(O)CNC(=O)c1c(O)sc2cc(-c3ccccc3)ccc2c1=O
InChIInChI=1S/C18H12FNO5S.C18H13NO5S/c19-11-4-1-9(2-5-11)10-3-6-12-13(7-10)26-18(25)15(16(12)23)17(24)20-8-14(21)22;20-14(21)9-19-17(23)15-16(22)12-7-6-11(8-13(12)25-18(15)24)10-4-2-1-3-5-10/h1-7,25H,8H2,(H,20,24)(H,21,22);1-8,24H,9H2,(H,19,23)(H,20,21)
InChIKeyLTXGTCMDSJRNBF-UHFFFAOYSA-N
XLogP5.04
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.73
LogP ≤ 55.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CNC(=O)c1c(O)sc2cc(-c3ccc(F)cc3)ccc2c1=O.O=C(O)CNC(=O)c1c(O)sc2cc(-c3ccccc3)ccc2c1=O.
What is the InChIKey of 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?
The InChIKey is LTXGTCMDSJRNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO5S.C18H13NO5S/c19-11-4-1-9(2-5-11)10-3-6-12-13(7-10)26-18(25)15(16(12)23)17(24)20-8-14(21)22;20-14(21)9-19-17(23)15-16(22)12-7-6-11(8-13(12)25-18(15)24)10-4-2-1-3-5-10/h1-7,25H,8H2,(H,20,24)(H,21,22);1-8,24H,9H2,(H,19,23)(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 728.73 g/mol, XLogP of 5.04, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67421000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).