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

C22H16O4S — CID 1334104

IUPAC(6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate
SMILESCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(=O)c1cccs1
InChIInChI=1S/C22H16O4S/c1-2-14-11-17-16(15-7-4-3-5-8-15)12-21(23)25-19(17)13-18(14)26-22(24)20-9-6-10-27-20/h3-13H,2H2,1H3
InChIKeyTTYJNIQNRHXKSF-UHFFFAOYSA-N
MW376.43 g/mol
LogP5.30
Rot. Bonds4

About (6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate

(6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate (PubChem CID 1334104) has the molecular formula C22H16O4S and a molecular weight of 376.43 g/mol. Its IUPAC name is (6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate
PubChem CID1334104
Molecular FormulaC22H16O4S
Molecular Weight376.43 g/mol
Exact Mass376.08
IUPAC Name(6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate
SMILESCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(=O)c1cccs1
InChIInChI=1S/C22H16O4S/c1-2-14-11-17-16(15-7-4-3-5-8-15)12-21(23)25-19(17)13-18(14)26-22(24)20-9-6-10-27-20/h3-13H,2H2,1H3
InChIKeyTTYJNIQNRHXKSF-UHFFFAOYSA-N
XLogP5.30
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.30
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 (6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate?
The IUPAC name of (6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate (CID 1334104) is (6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate.
What is the SMILES notation for (6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate?
The canonical SMILES for (6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate is CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(=O)c1cccs1.
What is the InChIKey of (6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate?
The InChIKey is TTYJNIQNRHXKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4S/c1-2-14-11-17-16(15-7-4-3-5-8-15)12-21(23)25-19(17)13-18(14)26-22(24)20-9-6-10-27-20/h3-13H,2H2,1H3.
What are the key properties of (6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate?
(6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-2-oxo-4-phenylchromen-7-yl) thiophene-2-carboxylate is sourced from PubChem (CID 1334104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).