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

C27H27N3O5S — CID 162778741

IUPAC5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C27H27N3O5S/c28-11-3-1-2-4-12-29-27(36)30-16-5-8-19(22(13-16)26(33)34)25-20-9-6-17(31)14-23(20)35-24-15-18(32)7-10-21(24)25/h5-10,13-15,31H,1-4,11-12,28H2,(H,33,34)(H2,29,30,36)
InChIKeyOAUZGOKKLDVPNG-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.77
Rot. Bonds9

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

5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 162778741) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID162778741
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESNCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C27H27N3O5S/c28-11-3-1-2-4-12-29-27(36)30-16-5-8-19(22(13-16)26(33)34)25-20-9-6-17(31)14-23(20)35-24-15-18(32)7-10-21(24)25/h5-10,13-15,31H,1-4,11-12,28H2,(H,33,34)(H2,29,30,36)
InChIKeyOAUZGOKKLDVPNG-UHFFFAOYSA-N
XLogP4.77
TPSA137.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
5-[[10-[[(3S,6R)-6-[(2R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-10-oxodecyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 174030347
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 11467281
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89333437
5-[[(5S)-5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 132582687
5-[[5-[(3,4-dihydroxybenzoyl)amino]-6-methoxy-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59903599
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197478
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626

Frequently Asked Questions

What is the IUPAC name of 5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 162778741) is 5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is NCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is OAUZGOKKLDVPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c28-11-3-1-2-4-12-29-27(36)30-16-5-8-19(22(13-16)26(33)34)25-20-9-6-17(31)14-23(20)35-24-15-18(32)7-10-21(24)25/h5-10,13-15,31H,1-4,11-12,28H2,(H,33,34)(H2,29,30,36).
What are the key properties of 5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 505.60 g/mol, XLogP of 4.77, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 162778741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).