2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate

C28H26N2O9S — CID 163297019

IUPAC2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OCCOCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C28H26N2O9S/c1-15(31)25(34)37-11-10-36-9-8-29-27(40)30-16-2-5-19-22(12-16)28(39-26(19)35)20-6-3-17(32)13-23(20)38-24-14-18(33)4-7-21(24)28/h2-7,12-15,31-33H,8-11H2,1H3,(H2,29,30,40)
InChIKeyRVDIHZPIGCEQKP-UHFFFAOYSA-N
MW566.59 g/mol
LogP2.89
Rot. Bonds8

About 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate

2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate (PubChem CID 163297019) has the molecular formula C28H26N2O9S and a molecular weight of 566.59 g/mol. Its IUPAC name is 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate.

Molecular Properties

Compound Name2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate
PubChem CID163297019
Molecular FormulaC28H26N2O9S
Molecular Weight566.59 g/mol
Exact Mass566.14
IUPAC Name2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OCCOCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C28H26N2O9S/c1-15(31)25(34)37-11-10-36-9-8-29-27(40)30-16-2-5-19-22(12-16)28(39-26(19)35)20-6-3-17(32)13-23(20)38-24-14-18(33)4-7-21(24)28/h2-7,12-15,31-33H,8-11H2,1H3,(H2,29,30,40)
InChIKeyRVDIHZPIGCEQKP-UHFFFAOYSA-N
XLogP2.89
TPSA155.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]acetate
CID 167312843
2-(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 164907335
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
CID 177203630
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
N-[2-(2-aminoethoxy)ethyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 145379120
2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid
CID 137481418
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)pentanediamide
CID 58352513
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
CID 153386916
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea
CID 3037688
3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 131952964
3',6'-dihydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 154578233

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate?
The IUPAC name of 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate (CID 163297019) is 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate.
What is the SMILES notation for 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate?
The canonical SMILES for 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate is CC(O)C(=O)OCCOCCNC(=S)Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate?
The InChIKey is RVDIHZPIGCEQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O9S/c1-15(31)25(34)37-11-10-36-9-8-29-27(40)30-16-2-5-19-22(12-16)28(39-26(19)35)20-6-3-17(32)13-23(20)38-24-14-18(33)4-7-21(24)28/h2-7,12-15,31-33H,8-11H2,1H3,(H2,29,30,40).
What are the key properties of 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate?
2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate has a molecular weight of 566.59 g/mol, XLogP of 2.89, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]ethyl 2-hydroxypropanoate is sourced from PubChem (CID 163297019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).