2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

C38H33F2N3O5S — CID 101370249

IUPAC2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESCCSCCN(Cc1ccccn1)Cc1ccccc1NCc1c(O)c(F)cc2c(-c3ccccc3C(=O)O)c3cc(F)c(=O)cc-3oc12
InChIInChI=1S/C38H33F2N3O5S/c1-2-49-16-15-43(22-24-10-7-8-14-41-24)21-23-9-3-6-13-32(23)42-20-29-36(45)31(40)18-28-35(25-11-4-5-12-26(25)38(46)47)27-17-30(39)33(44)19-34(27)48-37(28)29/h3-14,17-19,42,45H,2,15-16,20-22H2,1H3,(H,46,47)
InChIKeyPCEGJWNKXVVGIS-UHFFFAOYSA-N
MW681.76 g/mol
LogP8.01
Rot. Bonds13

About 2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid

2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid (PubChem CID 101370249) has the molecular formula C38H33F2N3O5S and a molecular weight of 681.76 g/mol. Its IUPAC name is 2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
PubChem CID101370249
Molecular FormulaC38H33F2N3O5S
Molecular Weight681.76 g/mol
Exact Mass681.21
IUPAC Name2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
SMILESCCSCCN(Cc1ccccn1)Cc1ccccc1NCc1c(O)c(F)cc2c(-c3ccccc3C(=O)O)c3cc(F)c(=O)cc-3oc12
InChIInChI=1S/C38H33F2N3O5S/c1-2-49-16-15-43(22-24-10-7-8-14-41-24)21-23-9-3-6-13-32(23)42-20-29-36(45)31(40)18-28-35(25-11-4-5-12-26(25)38(46)47)27-17-30(39)33(44)19-34(27)48-37(28)29/h3-14,17-19,42,45H,2,15-16,20-22H2,1H3,(H,46,47)
InChIKeyPCEGJWNKXVVGIS-UHFFFAOYSA-N
XLogP8.01
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid with MolForge

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Related Compounds

2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
CID 89130883
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
2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-N-methylaniline
CID 71033806
2,3,4,5-tetradeuterio-6-[2,7-difluoro-3-hydroxy-6-oxo-4-[(propanoylamino)methyl]xanthen-9-yl]benzoic acid
CID 58613135
4-chloro-2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]phenol
CID 102049736
2-[4,5-bis[[bis(pyridin-4-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101483565
5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206720
2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101426803
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
2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 24871773
2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
CID 24872605

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 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) is 2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is CCSCCN(Cc1ccccn1)Cc1ccccc1NCc1c(O)c(F)cc2c(-c3ccccc3C(=O)O)c3cc(F)c(=O)cc-3oc12.
What is the InChIKey of 2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
The InChIKey is PCEGJWNKXVVGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N3O5S/c1-2-49-16-15-43(22-24-10-7-8-14-41-24)21-23-9-3-6-13-32(23)42-20-29-36(45)31(40)18-28-35(25-11-4-5-12-26(25)38(46)47)27-17-30(39)33(44)19-34(27)48-37(28)29/h3-14,17-19,42,45H,2,15-16,20-22H2,1H3,(H,46,47).
What are the key properties of 2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid?
2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid has a molecular weight of 681.76 g/mol, XLogP of 8.01, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 101370249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).