N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide

C28H23N3O5S — CID 126502563

IUPACN-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide
SMILESC=C=CC(=O)NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(C)cc2Oc2cc(O)ccc21
InChIInChI=1S/C28H23N3O5S/c1-3-4-25(33)29-11-12-30-27(37)31-17-6-9-20-19(14-17)26(34)36-28(20)21-8-5-16(2)13-23(21)35-24-15-18(32)7-10-22(24)28/h4-10,13-15,32H,1,11-12H2,2H3,(H,29,33)(H2,30,31,37)
InChIKeyILNWYGZYXGBXGY-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.01
Rot. Bonds5

About N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide

N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide (PubChem CID 126502563) has the molecular formula C28H23N3O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide
PubChem CID126502563
Molecular FormulaC28H23N3O5S
Molecular Weight513.58 g/mol
Exact Mass513.14
IUPAC NameN-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide
SMILESC=C=CC(=O)NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(C)cc2Oc2cc(O)ccc21
InChIInChI=1S/C28H23N3O5S/c1-3-4-25(33)29-11-12-30-27(37)31-17-6-9-20-19(14-17)26(34)36-28(20)21-8-5-16(2)13-23(21)35-24-15-18(32)7-10-22(24)28/h4-10,13-15,32H,1,11-12H2,2H3,(H,29,33)(H2,30,31,37)
InChIKeyILNWYGZYXGBXGY-UHFFFAOYSA-N
XLogP4.01
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide?
The IUPAC name of N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide (CID 126502563) is N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide.
What is the SMILES notation for N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide?
The canonical SMILES for N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide is C=C=CC(=O)NCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(C)cc2Oc2cc(O)ccc21.
What is the InChIKey of N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide?
The InChIKey is ILNWYGZYXGBXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S/c1-3-4-25(33)29-11-12-30-27(37)31-17-6-9-20-19(14-17)26(34)36-28(20)21-8-5-16(2)13-23(21)35-24-15-18(32)7-10-22(24)28/h4-10,13-15,32H,1,11-12H2,2H3,(H,29,33)(H2,30,31,37).
What are the key properties of N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide?
N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide has a molecular weight of 513.58 g/mol, XLogP of 4.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide is sourced from PubChem (CID 126502563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).