3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea

C27H20N2O6S — CID 87830871

IUPAC3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea
SMILESNC(=O)NSc1ccccc1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C7H8N2OS/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;8-7(10)9-11-6-4-2-1-3-5-6/h1-10,21-22H;1-5H,(H3,8,9,10)
InChIKeyOWRYNKQRRGBRIM-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.03
Rot. Bonds2

About 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea (PubChem CID 87830871) has the molecular formula C27H20N2O6S and a molecular weight of 500.53 g/mol. Its IUPAC name is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea.

Molecular Properties

Compound Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea
PubChem CID87830871
Molecular FormulaC27H20N2O6S
Molecular Weight500.53 g/mol
Exact Mass500.10
IUPAC Name3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea
SMILESNC(=O)NSc1ccccc1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
InChIInChI=1S/C20H12O5.C7H8N2OS/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;8-7(10)9-11-6-4-2-1-3-5-6/h1-10,21-22H;1-5H,(H3,8,9,10)
InChIKeyOWRYNKQRRGBRIM-UHFFFAOYSA-N
XLogP5.03
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
(Z)-4-amino-4-oxobut-2-enoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70418508
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;prop-2-enamide
CID 18433884
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
amino dihydrogen phosphite;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174660209
2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87319479

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea?
The IUPAC name of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea (CID 87830871) is 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea.
What is the SMILES notation for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea?
The canonical SMILES for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea is NC(=O)NSc1ccccc1.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.
What is the InChIKey of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea?
The InChIKey is OWRYNKQRRGBRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5.C7H8N2OS/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;8-7(10)9-11-6-4-2-1-3-5-6/h1-10,21-22H;1-5H,(H3,8,9,10).
What are the key properties of 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea?
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea has a molecular weight of 500.53 g/mol, XLogP of 5.03, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenylsulfanylurea is sourced from PubChem (CID 87830871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).