N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide

C24H19NO8S2 — CID 71316796

IUPACN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide
SMILESCS(=O)(=O)SCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C24H19NO8S2/c1-35(30,31)34-9-8-22(28)25-13-2-5-17-16(10-13)23(29)33-24(17)18-6-3-14(26)11-20(18)32-21-12-15(27)4-7-19(21)24/h2-7,10-12,26-27H,8-9H2,1H3,(H,25,28)
InChIKeyPOOIBGNQWPPXKY-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.69
Rot. Bonds5

About N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide (PubChem CID 71316796) has the molecular formula C24H19NO8S2 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide.

Molecular Properties

Compound NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide
PubChem CID71316796
Molecular FormulaC24H19NO8S2
Molecular Weight513.55 g/mol
Exact Mass513.06
IUPAC NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide
SMILESCS(=O)(=O)SCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C24H19NO8S2/c1-35(30,31)34-9-8-22(28)25-13-2-5-17-16(10-13)23(29)33-24(17)18-6-3-14(26)11-20(18)32-21-12-15(27)4-7-19(21)24/h2-7,10-12,26-27H,8-9H2,1H3,(H,25,28)
InChIKeyPOOIBGNQWPPXKY-UHFFFAOYSA-N
XLogP3.69
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide?
The IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide (CID 71316796) is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide.
What is the SMILES notation for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide?
The canonical SMILES for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide is CS(=O)(=O)SCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide?
The InChIKey is POOIBGNQWPPXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO8S2/c1-35(30,31)34-9-8-22(28)25-13-2-5-17-16(10-13)23(29)33-24(17)18-6-3-14(26)11-20(18)32-21-12-15(27)4-7-19(21)24/h2-7,10-12,26-27H,8-9H2,1H3,(H,25,28).
What are the key properties of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide?
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide has a molecular weight of 513.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-methylsulfonylsulfanylpropanamide is sourced from PubChem (CID 71316796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).