4-hydroxy-5,7-dithiophen-2-ylchromen-2-one

C17H10O3S2 — CID 54725863

IUPAC4-hydroxy-5,7-dithiophen-2-ylchromen-2-one
SMILESO=c1cc(O)c2c(-c3cccs3)cc(-c3cccs3)cc2o1
InChIInChI=1S/C17H10O3S2/c18-12-9-16(19)20-13-8-10(14-3-1-5-21-14)7-11(17(12)13)15-4-2-6-22-15/h1-9,18H
InChIKeyPJGOVFRQEZQGOZ-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.96
Rot. Bonds2

About 4-hydroxy-5,7-dithiophen-2-ylchromen-2-one

4-hydroxy-5,7-dithiophen-2-ylchromen-2-one (PubChem CID 54725863) has the molecular formula C17H10O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-hydroxy-5,7-dithiophen-2-ylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-5,7-dithiophen-2-ylchromen-2-one
PubChem CID54725863
Molecular FormulaC17H10O3S2
Molecular Weight326.40 g/mol
Exact Mass326.01
IUPAC Name4-hydroxy-5,7-dithiophen-2-ylchromen-2-one
SMILESO=c1cc(O)c2c(-c3cccs3)cc(-c3cccs3)cc2o1
InChIInChI=1S/C17H10O3S2/c18-12-9-16(19)20-13-8-10(14-3-1-5-21-14)7-11(17(12)13)15-4-2-6-22-15/h1-9,18H
InChIKeyPJGOVFRQEZQGOZ-UHFFFAOYSA-N
XLogP4.96
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acrylic acid derivative, 15
CID 23017746
3-[4-[[3-(4-Ethylphenyl)thiophen-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
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3-[(4-Hydroxy-6,7-dimethyl-2-oxochromen-3-yl)-thiophen-2-ylmethyl]-4,6,7-trimethylchromen-2-one
CID 145958664
[1-(1,3-Dithiolan-2-yl)naphthalen-2-yl] thiophene-2-carboxylate
CID 2743429
6,7-Dithienylcoumarin
CID 89166420
4-Hydroxy-3-thiophen-2-ylsulfanylchromen-2-one
CID 135044522
fluoro (Z)-3-naphthalen-1-yloxy-3-thiophen-2-ylprop-2-enoate
CID 144125892
Propenoic acid, 3-(2-thienyl)-, 1-naphthyl ester
CID 5372342
Phenyl thiolsalicylate
CID 129692078
7-Methyl-1-(thien-2-yl)-3h-pyrano-[3,4-b][1]benzofuran-3-one
CID 129871677
Naphthalen-1-yl 3-thiophen-2-ylprop-2-enoate
CID 586287
3,4-Di(thiophen-3-yl)chromen-2-one
CID 132498772

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5,7-dithiophen-2-ylchromen-2-one?
The IUPAC name of 4-hydroxy-5,7-dithiophen-2-ylchromen-2-one (CID 54725863) is 4-hydroxy-5,7-dithiophen-2-ylchromen-2-one.
What is the SMILES notation for 4-hydroxy-5,7-dithiophen-2-ylchromen-2-one?
The canonical SMILES for 4-hydroxy-5,7-dithiophen-2-ylchromen-2-one is O=c1cc(O)c2c(-c3cccs3)cc(-c3cccs3)cc2o1.
What is the InChIKey of 4-hydroxy-5,7-dithiophen-2-ylchromen-2-one?
The InChIKey is PJGOVFRQEZQGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O3S2/c18-12-9-16(19)20-13-8-10(14-3-1-5-21-14)7-11(17(12)13)15-4-2-6-22-15/h1-9,18H.
What are the key properties of 4-hydroxy-5,7-dithiophen-2-ylchromen-2-one?
4-hydroxy-5,7-dithiophen-2-ylchromen-2-one has a molecular weight of 326.40 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5,7-dithiophen-2-ylchromen-2-one is sourced from PubChem (CID 54725863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).