(2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate

C20H12O4S — CID 1121074

IUPAC(2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1cccs1
InChIInChI=1S/C20H12O4S/c21-19-12-16(13-5-2-1-3-6-13)15-9-8-14(11-17(15)24-19)23-20(22)18-7-4-10-25-18/h1-12H
InChIKeyRNFCDAVLOATCEH-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.74
Rot. Bonds3

About (2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate

(2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate (PubChem CID 1121074) has the molecular formula C20H12O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is (2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate
PubChem CID1121074
Molecular FormulaC20H12O4S
Molecular Weight348.38 g/mol
Exact Mass348.05
IUPAC Name(2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate
SMILESO=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1cccs1
InChIInChI=1S/C20H12O4S/c21-19-12-16(13-5-2-1-3-6-13)15-9-8-14(11-17(15)24-19)23-20(22)18-7-4-10-25-18/h1-12H
InChIKeyRNFCDAVLOATCEH-UHFFFAOYSA-N
XLogP4.74
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.74
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-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate?
The IUPAC name of (2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate (CID 1121074) is (2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate.
What is the SMILES notation for (2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate?
The canonical SMILES for (2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate is O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1cccs1.
What is the InChIKey of (2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate?
The InChIKey is RNFCDAVLOATCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4S/c21-19-12-16(13-5-2-1-3-6-13)15-9-8-14(11-17(15)24-19)23-20(22)18-7-4-10-25-18/h1-12H.
What are the key properties of (2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate?
(2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate is sourced from PubChem (CID 1121074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).