N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide

C25H21NO8S2 — CID 71311789

IUPACN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide
SMILESCS(=O)(=O)SCCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H21NO8S2/c1-36(31,32)35-10-2-3-23(29)26-14-4-7-18-17(11-14)24(30)34-25(18)19-8-5-15(27)12-21(19)33-22-13-16(28)6-9-20(22)25/h4-9,11-13,27-28H,2-3,10H2,1H3,(H,26,29)
InChIKeySWUYKQKSZGPAPW-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.08
Rot. Bonds6

About N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide (PubChem CID 71311789) has the molecular formula C25H21NO8S2 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide
PubChem CID71311789
Molecular FormulaC25H21NO8S2
Molecular Weight527.58 g/mol
Exact Mass527.07
IUPAC NameN-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide
SMILESCS(=O)(=O)SCCCC(=O)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H21NO8S2/c1-36(31,32)35-10-2-3-23(29)26-14-4-7-18-17(11-14)24(30)34-25(18)19-8-5-15(27)12-21(19)33-22-13-16(28)6-9-20(22)25/h4-9,11-13,27-28H,2-3,10H2,1H3,(H,26,29)
InChIKeySWUYKQKSZGPAPW-UHFFFAOYSA-N
XLogP4.08
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide?
The IUPAC name of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide (CID 71311789) is N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide.
What is the SMILES notation for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide?
The canonical SMILES for N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide is CS(=O)(=O)SCCCC(=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)-4-methylsulfonylsulfanylbutanamide?
The InChIKey is SWUYKQKSZGPAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO8S2/c1-36(31,32)35-10-2-3-23(29)26-14-4-7-18-17(11-14)24(30)34-25(18)19-8-5-15(27)12-21(19)33-22-13-16(28)6-9-20(22)25/h4-9,11-13,27-28H,2-3,10H2,1H3,(H,26,29).
What are the key properties of N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide?
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-4-methylsulfonylsulfanylbutanamide has a molecular weight of 527.58 g/mol, XLogP of 4.08, 6 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)-4-methylsulfonylsulfanylbutanamide is sourced from PubChem (CID 71311789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).