5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one

C13H10O5S — CID 88874360

IUPAC5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccsc2)Oc2cc(O)c(O)c(O)c21
InChIInChI=1S/C13H10O5S/c14-7-3-9(6-1-2-19-5-6)18-10-4-8(15)12(16)13(17)11(7)10/h1-2,4-5,9,15-17H,3H2
InChIKeyKTQUALGXNVOUJF-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.57
Rot. Bonds1

About 5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one

5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one (PubChem CID 88874360) has the molecular formula C13H10O5S and a molecular weight of 278.28 g/mol. Its IUPAC name is 5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one
PubChem CID88874360
Molecular FormulaC13H10O5S
Molecular Weight278.28 g/mol
Exact Mass278.02
IUPAC Name5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccsc2)Oc2cc(O)c(O)c(O)c21
InChIInChI=1S/C13H10O5S/c14-7-3-9(6-1-2-19-5-6)18-10-4-8(15)12(16)13(17)11(7)10/h1-2,4-5,9,15-17H,3H2
InChIKeyKTQUALGXNVOUJF-UHFFFAOYSA-N
XLogP2.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one?
The IUPAC name of 5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one (CID 88874360) is 5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one is O=C1CC(c2ccsc2)Oc2cc(O)c(O)c(O)c21.
What is the InChIKey of 5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one?
The InChIKey is KTQUALGXNVOUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5S/c14-7-3-9(6-1-2-19-5-6)18-10-4-8(15)12(16)13(17)11(7)10/h1-2,4-5,9,15-17H,3H2.
What are the key properties of 5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one?
5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one has a molecular weight of 278.28 g/mol, XLogP of 2.57, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trihydroxy-2-thiophen-3-yl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 88874360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).