N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide

C23H17NO5S — CID 143031759

IUPACN-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide
SMILESCC(=S)Nc1ccc2c(c1)C(=O)OC21C2=C(C=CC(O)C=C2)Oc2cc(O)ccc21
InChIInChI=1S/C23H17NO5S/c1-12(30)24-13-2-6-17-16(10-13)22(27)29-23(17)18-7-3-14(25)5-9-20(18)28-21-11-15(26)4-8-19(21)23/h2-11,14,25-26H,1H3,(H,24,30)
InChIKeyVXBPZIAYSJUPAC-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.70
Rot. Bonds1

About N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide

N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide (PubChem CID 143031759) has the molecular formula C23H17NO5S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide.

Molecular Properties

Compound NameN-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide
PubChem CID143031759
Molecular FormulaC23H17NO5S
Molecular Weight419.46 g/mol
Exact Mass419.08
IUPAC NameN-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide
SMILESCC(=S)Nc1ccc2c(c1)C(=O)OC21C2=C(C=CC(O)C=C2)Oc2cc(O)ccc21
InChIInChI=1S/C23H17NO5S/c1-12(30)24-13-2-6-17-16(10-13)22(27)29-23(17)18-7-3-14(25)5-9-20(18)28-21-11-15(26)4-8-19(21)23/h2-11,14,25-26H,1H3,(H,24,30)
InChIKeyVXBPZIAYSJUPAC-UHFFFAOYSA-N
XLogP3.70
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
CID 177203630
N-(2',4',5',7'-tetrabromo-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 23183484
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
CID 174824643
N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide
CID 126502563
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea
CID 3037688
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide
CID 174917065
[3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium
CID 71316799
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
CID 147753934
CID 147753934

Frequently Asked Questions

What is the IUPAC name of N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide?
The IUPAC name of N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide (CID 143031759) is N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide.
What is the SMILES notation for N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide?
The canonical SMILES for N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide is CC(=S)Nc1ccc2c(c1)C(=O)OC21C2=C(C=CC(O)C=C2)Oc2cc(O)ccc21.
What is the InChIKey of N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide?
The InChIKey is VXBPZIAYSJUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5S/c1-12(30)24-13-2-6-17-16(10-13)22(27)29-23(17)18-7-3-14(25)5-9-20(18)28-21-11-15(26)4-8-19(21)23/h2-11,14,25-26H,1H3,(H,24,30).
What are the key properties of N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide?
N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide has a molecular weight of 419.46 g/mol, XLogP of 3.70, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3',8'-dihydroxy-3-oxospiro[2-benzofuran-1,11'-8H-cyclohepta[b]chromene]-5-yl)ethanethioamide is sourced from PubChem (CID 143031759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).