2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid

C39H50N2O5S — CID 4293820

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C39H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-40-39(47)41-28-18-21-31(34(25-28)38(44)45)37-32-22-19-29(42)26-35(32)46-36-27-30(43)20-23-33(36)37/h18-23,25-27,42H,2-17,24H2,1H3,(H,44,45)(H2,40,41,47)
InChIKeyMLURYBCXGHQAAF-UHFFFAOYSA-N
MW658.91 g/mol
LogP10.52
Rot. Bonds20

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid (PubChem CID 4293820) has the molecular formula C39H50N2O5S and a molecular weight of 658.91 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
PubChem CID4293820
Molecular FormulaC39H50N2O5S
Molecular Weight658.91 g/mol
Exact Mass658.34
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C39H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-40-39(47)41-28-18-21-31(34(25-28)38(44)45)37-32-22-19-29(42)26-35(32)46-36-27-30(43)20-23-33(36)37/h18-23,25-27,42H,2-17,24H2,1H3,(H,44,45)(H2,40,41,47)
InChIKeyMLURYBCXGHQAAF-UHFFFAOYSA-N
XLogP10.52
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.91
LogP ≤ 510.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
1-[3-formyl-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-octylthiourea
CID 145371974
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
5-[[(5S)-5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 132582687
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197478
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89333437
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917
5-[[6-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 24755965
5-[[5-[(3,4-dihydroxybenzoyl)amino]-6-methoxy-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59903599

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid (CID 4293820) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid is CCCCCCCCCCCCCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid?
The InChIKey is MLURYBCXGHQAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-40-39(47)41-28-18-21-31(34(25-28)38(44)45)37-32-22-19-29(42)26-35(32)46-36-27-30(43)20-23-33(36)37/h18-23,25-27,42H,2-17,24H2,1H3,(H,44,45)(H2,40,41,47).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid has a molecular weight of 658.91 g/mol, XLogP of 10.52, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 4293820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).