(2-oxochromen-7-yl) thiophene-2-carboxylate

C14H8O4S — CID 1121490

IUPAC(2-oxochromen-7-yl) thiophene-2-carboxylate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1
InChIInChI=1S/C14H8O4S/c15-13-6-4-9-3-5-10(8-11(9)18-13)17-14(16)12-2-1-7-19-12/h1-8H
InChIKeyPSACGRDUMBMCOY-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.07
Rot. Bonds2

About (2-oxochromen-7-yl) thiophene-2-carboxylate

(2-oxochromen-7-yl) thiophene-2-carboxylate (PubChem CID 1121490) has the molecular formula C14H8O4S and a molecular weight of 272.28 g/mol. Its IUPAC name is (2-oxochromen-7-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) thiophene-2-carboxylate
PubChem CID1121490
Molecular FormulaC14H8O4S
Molecular Weight272.28 g/mol
Exact Mass272.01
IUPAC Name(2-oxochromen-7-yl) thiophene-2-carboxylate
SMILESO=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1
InChIInChI=1S/C14H8O4S/c15-13-6-4-9-3-5-10(8-11(9)18-13)17-14(16)12-2-1-7-19-12/h1-8H
InChIKeyPSACGRDUMBMCOY-UHFFFAOYSA-N
XLogP3.07
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) thiophene-2-carboxylate?
The IUPAC name of (2-oxochromen-7-yl) thiophene-2-carboxylate (CID 1121490) is (2-oxochromen-7-yl) thiophene-2-carboxylate.
What is the SMILES notation for (2-oxochromen-7-yl) thiophene-2-carboxylate?
The canonical SMILES for (2-oxochromen-7-yl) thiophene-2-carboxylate is O=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1.
What is the InChIKey of (2-oxochromen-7-yl) thiophene-2-carboxylate?
The InChIKey is PSACGRDUMBMCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4S/c15-13-6-4-9-3-5-10(8-11(9)18-13)17-14(16)12-2-1-7-19-12/h1-8H.
What are the key properties of (2-oxochromen-7-yl) thiophene-2-carboxylate?
(2-oxochromen-7-yl) thiophene-2-carboxylate has a molecular weight of 272.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) thiophene-2-carboxylate is sourced from PubChem (CID 1121490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).