2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid

C35H35ClN2O5S2 — CID 89130883

IUPAC2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
SMILESCCSCCN(CCSCC)c1ccccc1NCc1c(O)ccc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12
InChIInChI=1S/C35H35ClN2O5S2/c1-3-44-17-15-38(16-18-45-4-2)29-12-8-7-11-28(29)37-21-26-30(39)14-13-24-33(22-9-5-6-10-23(22)35(41)42)25-19-27(36)31(40)20-32(25)43-34(24)26/h5-14,19-20,37,39H,3-4,15-18,21H2,1-2H3,(H,41,42)
InChIKeyFXVYTIKYMOKBDT-UHFFFAOYSA-N
MW663.26 g/mol
LogP8.55
Rot. Bonds14

About 2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid

2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 89130883) has the molecular formula C35H35ClN2O5S2 and a molecular weight of 663.26 g/mol. Its IUPAC name is 2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
PubChem CID89130883
Molecular FormulaC35H35ClN2O5S2
Molecular Weight663.26 g/mol
Exact Mass662.17
IUPAC Name2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
SMILESCCSCCN(CCSCC)c1ccccc1NCc1c(O)ccc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12
InChIInChI=1S/C35H35ClN2O5S2/c1-3-44-17-15-38(16-18-45-4-2)29-12-8-7-11-28(29)37-21-26-30(39)14-13-24-33(22-9-5-6-10-23(22)35(41)42)25-19-27(36)31(40)20-32(25)43-34(24)26/h5-14,19-20,37,39H,3-4,15-18,21H2,1-2H3,(H,41,42)
InChIKeyFXVYTIKYMOKBDT-UHFFFAOYSA-N
XLogP8.55
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.26
LogP ≤ 58.55
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'}

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Related Compounds

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
2-[4,5-bis[[(5-chloro-2-methylquinolin-8-yl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 58391949
methyl 8-[[7-chloro-3-hydroxy-9-(2-methylphenyl)-6-oxoxanthen-4-yl]methylamino]quinoline-2-carboxylate
CID 88911688
2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid;4-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 123342591
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
4-acetyl-3-[2-chloro-6-hydroxy-5-[[(2-methoxyquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
CID 89203418
2-[6-amino-2-chloro-3-oxo-5-[(quinolin-8-ylamino)methyl]xanthen-9-yl]-4-methylbenzoic acid
CID 58391953
2-[4-[[(2-boronophenyl)methyl-methylamino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101426803
2-[3-hydroxy-4,5-bis[[(2-methoxycarbonylquinolin-8-yl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
CID 88911622
2-[5-[[[5-[4-[6-amino-5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-3-oxoxanthen-9-yl]-3-carboxyphenyl]-2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid
CID 143599462
2-[4-[[[2-amino-5-[bis[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methylideneamino]pentanoyl]amino]methyl]-2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 164704822

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid (CID 89130883) is 2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid is CCSCCN(CCSCC)c1ccccc1NCc1c(O)ccc2c(-c3ccccc3C(=O)O)c3cc(Cl)c(=O)cc-3oc12.
What is the InChIKey of 2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The InChIKey is FXVYTIKYMOKBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN2O5S2/c1-3-44-17-15-38(16-18-45-4-2)29-12-8-7-11-28(29)37-21-26-30(39)14-13-24-33(22-9-5-6-10-23(22)35(41)42)25-19-27(36)31(40)20-32(25)43-34(24)26/h5-14,19-20,37,39H,3-4,15-18,21H2,1-2H3,(H,41,42).
What are the key properties of 2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 663.26 g/mol, XLogP of 8.55, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[bis(2-ethylsulfanylethyl)amino]anilino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 89130883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).