1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione

C15H8O5S — CID 54709877

IUPAC1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione
SMILESO=C(C(=O)c1c(O)c2ccccc2oc1=O)c1cccs1
InChIInChI=1S/C15H8O5S/c16-12-8-4-1-2-5-9(8)20-15(19)11(12)14(18)13(17)10-6-3-7-21-10/h1-7,16H
InChIKeyJCVWZFUUKUTJMJ-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.63
Rot. Bonds3

About 1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione

1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione (PubChem CID 54709877) has the molecular formula C15H8O5S and a molecular weight of 300.29 g/mol. Its IUPAC name is 1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione
PubChem CID54709877
Molecular FormulaC15H8O5S
Molecular Weight300.29 g/mol
Exact Mass300.01
IUPAC Name1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione
SMILESO=C(C(=O)c1c(O)c2ccccc2oc1=O)c1cccs1
InChIInChI=1S/C15H8O5S/c16-12-8-4-1-2-5-9(8)20-15(19)11(12)14(18)13(17)10-6-3-7-21-10/h1-7,16H
InChIKeyJCVWZFUUKUTJMJ-UHFFFAOYSA-N
XLogP2.63
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide
CID 139080929
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylpropyl]chromen-2-one
CID 121000083
4-hydroxy-2-oxo-N-(1,3,4-thiadiazol-2-yl)chromene-3-carboxamide
CID 54726652
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
4-hydroxy-2-oxo-N-pyrimidin-2-ylchromene-3-carboxamide
CID 54695908
4-hydroxy-3-(4-methylpent-4-enoyl)chromen-2-one
CID 153315843
N-[3-chloro-4-(trifluoromethyl)thiophen-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide
CID 88650334
N-(2-aminophenyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54736250
4-hydroxy-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 54748267
3-dodecanoyl-4-hydroxychromen-2-one
CID 54695440

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione?
The IUPAC name of 1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione (CID 54709877) is 1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione.
What is the SMILES notation for 1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione?
The canonical SMILES for 1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione is O=C(C(=O)c1c(O)c2ccccc2oc1=O)c1cccs1.
What is the InChIKey of 1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione?
The InChIKey is JCVWZFUUKUTJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8O5S/c16-12-8-4-1-2-5-9(8)20-15(19)11(12)14(18)13(17)10-6-3-7-21-10/h1-7,16H.
What are the key properties of 1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione?
1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione has a molecular weight of 300.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-oxochromen-3-yl)-2-thiophen-2-ylethane-1,2-dione is sourced from PubChem (CID 54709877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).