2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid

C44H34F2N4O5S2 — CID 102150206

IUPAC2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(F)c(=O)c(CN(Cc3ccccn3)Cc3cccs3)c-2oc2c(CN(Cc3ccccn3)Cc3cccs3)c(O)c(F)cc12
InChIInChI=1S/C44H34F2N4O5S2/c45-37-19-33-39(31-13-1-2-14-32(31)44(53)54)34-20-38(46)41(52)36(26-50(24-30-12-8-18-57-30)22-28-10-4-6-16-48-28)43(34)55-42(33)35(40(37)51)25-49(23-29-11-7-17-56-29)21-27-9-3-5-15-47-27/h1-20,51H,21-26H2,(H,53,54)
InChIKeyHVCSTDJECSJUEU-UHFFFAOYSA-N
MW800.91 g/mol
LogP9.56
Rot. Bonds14

About 2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid

2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid (PubChem CID 102150206) has the molecular formula C44H34F2N4O5S2 and a molecular weight of 800.91 g/mol. Its IUPAC name is 2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
PubChem CID102150206
Molecular FormulaC44H34F2N4O5S2
Molecular Weight800.91 g/mol
Exact Mass800.19
IUPAC Name2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(F)c(=O)c(CN(Cc3ccccn3)Cc3cccs3)c-2oc2c(CN(Cc3ccccn3)Cc3cccs3)c(O)c(F)cc12
InChIInChI=1S/C44H34F2N4O5S2/c45-37-19-33-39(31-13-1-2-14-32(31)44(53)54)34-20-38(46)41(52)36(26-50(24-30-12-8-18-57-30)22-28-10-4-6-16-48-28)43(34)55-42(33)35(40(37)51)25-49(23-29-11-7-17-56-29)21-27-9-3-5-15-47-27/h1-20,51H,21-26H2,(H,53,54)
InChIKeyHVCSTDJECSJUEU-UHFFFAOYSA-N
XLogP9.56
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.91
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101483565
2-[4,5-bis[[bis(aminomethyl)amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 102053354
2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101370249
2-[2,7-dichloro-4,5-bis[(1,3-dipyridin-2-ylpropan-2-ylamino)methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 90846172
2-[4,5-bis[[carboxymethyl(dodecyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]-4-[2-[2-pyridin-2-ylethyl(pyridin-2-ylmethyl)amino]ethylamino]benzoic acid
CID 56640726
ethane;2-(3-hydroxy-2,4,5,7-tetramethyl-6-oxoxanthen-9-yl)benzoic acid
CID 170607515
2-[4-[[bis(carboxymethyl)amino]methyl]-5-[[carboxy(carboxymethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 170269222
7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid
CID 86305672
sodium 2-(3-hydroxy-2,4,5,7-tetraiodo-6-oxoxanthen-9-yl)benzoic acid
CID 54609388
2-[2-[ethyl(thiophen-2-ylmethyl)amino]ethoxy]benzoic acid
CID 61436692
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
4-(5-bromo-4-ethyl-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzaldehyde
CID 177329637

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid (CID 102150206) is 2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(F)c(=O)c(CN(Cc3ccccn3)Cc3cccs3)c-2oc2c(CN(Cc3ccccn3)Cc3cccs3)c(O)c(F)cc12.
What is the InChIKey of 2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
The InChIKey is HVCSTDJECSJUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F2N4O5S2/c45-37-19-33-39(31-13-1-2-14-32(31)44(53)54)34-20-38(46)41(52)36(26-50(24-30-12-8-18-57-30)22-28-10-4-6-16-48-28)43(34)55-42(33)35(40(37)51)25-49(23-29-11-7-17-56-29)21-27-9-3-5-15-47-27/h1-20,51H,21-26H2,(H,53,54).
What are the key properties of 2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid?
2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid has a molecular weight of 800.91 g/mol, XLogP of 9.56, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]benzoic acid is sourced from PubChem (CID 102150206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).