2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid

C44H38N4O5S2 — CID 90941552

IUPAC2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1c2ccc(O)c(CN(Cc3ccccn3)Cc3cccs3)c2Oc2c1ccc(O)c2CN(Cc1ccccn1)Cc1cccs1
InChIInChI=1S/C44H38N4O5S2/c49-39-17-15-35-41(33-13-1-2-14-34(33)44(51)52)36-16-18-40(50)38(28-48(26-32-12-8-22-55-32)24-30-10-4-6-20-46-30)43(36)53-42(35)37(39)27-47(25-31-11-7-21-54-31)23-29-9-3-5-19-45-29/h1-22,41,49-50H,23-28H2,(H,51,52)
InChIKeyYZZXHSHNFWAFMD-UHFFFAOYSA-N
MW766.95 g/mol
LogP9.40
Rot. Bonds14

About 2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid

2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid (PubChem CID 90941552) has the molecular formula C44H38N4O5S2 and a molecular weight of 766.95 g/mol. Its IUPAC name is 2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid
PubChem CID90941552
Molecular FormulaC44H38N4O5S2
Molecular Weight766.95 g/mol
Exact Mass766.23
IUPAC Name2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1c2ccc(O)c(CN(Cc3ccccn3)Cc3cccs3)c2Oc2c1ccc(O)c2CN(Cc1ccccn1)Cc1cccs1
InChIInChI=1S/C44H38N4O5S2/c49-39-17-15-35-41(33-13-1-2-14-34(33)44(51)52)36-16-18-40(50)38(28-48(26-32-12-8-22-55-32)24-30-10-4-6-20-46-30)43(36)53-42(35)37(39)27-47(25-31-11-7-21-54-31)23-29-9-3-5-19-45-29/h1-22,41,49-50H,23-28H2,(H,51,52)
InChIKeyYZZXHSHNFWAFMD-UHFFFAOYSA-N
XLogP9.40
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.95
LogP ≤ 59.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Zinpyr-2
CID 72710733
2-[4,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 101732054
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-[2,7-Difluoro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
CID 102150208
2-[2,7-Dichloro-3-hydroxy-6-oxo-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]xanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
CID 102150211
2-[4,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl]-3,4,5,6-tetrafluorobenzoic acid
CID 102150212
2-[4,5-Bis[[bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 11366212
2-[11-[[2-[[2-Ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]anilino]methyl]-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid
CID 57561925
3-[5-[5-[5-[5,7-Bis[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl]thiophen-2-yl]pyrazin-2-yl]pyrazin-2-yl]naphtho[2,3-g]chromen-2-one
CID 57628843
2-[3-Hydroxy-4-[[(2-methyl-2-sulfanylpropyl)-(pyridin-2-ylmethyl)amino]methyl]-6-oxoxanthen-9-yl]benzoic acid
CID 57935567
2-[3-Hydroxy-6-oxo-4-[[pyridin-2-ylmethyl(2-sulfanylethyl)amino]methyl]xanthen-9-yl]benzoic acid
CID 57935569
2-[4-[[Bis(pyridin-2-ylmethyl)amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzoic acid
CID 58780149

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid (CID 90941552) is 2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid is O=C(O)c1ccccc1C1c2ccc(O)c(CN(Cc3ccccn3)Cc3cccs3)c2Oc2c1ccc(O)c2CN(Cc1ccccn1)Cc1cccs1.
What is the InChIKey of 2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid?
The InChIKey is YZZXHSHNFWAFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O5S2/c49-39-17-15-35-41(33-13-1-2-14-34(33)44(51)52)36-16-18-40(50)38(28-48(26-32-12-8-22-55-32)24-30-10-4-6-20-46-30)43(36)53-42(35)37(39)27-47(25-31-11-7-21-54-31)23-29-9-3-5-19-45-29/h1-22,41,49-50H,23-28H2,(H,51,52).
What are the key properties of 2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid?
2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid has a molecular weight of 766.95 g/mol, XLogP of 9.40, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dihydroxy-4,5-bis[[pyridin-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-9H-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 90941552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).