(7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate

C17H16N2O4S — CID 8535400

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate
SMILESCCc1ccc2c(COC(=O)c3snnc3CC)cc(=O)oc2c1
InChIInChI=1S/C17H16N2O4S/c1-3-10-5-6-12-11(8-15(20)23-14(12)7-10)9-22-17(21)16-13(4-2)18-19-24-16/h5-8H,3-4,9H2,1-2H3
InChIKeyOVYBCTOJNYDREM-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.13
Rot. Bonds5

About (7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate

(7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate (PubChem CID 8535400) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate
PubChem CID8535400
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate
SMILESCCc1ccc2c(COC(=O)c3snnc3CC)cc(=O)oc2c1
InChIInChI=1S/C17H16N2O4S/c1-3-10-5-6-12-11(8-15(20)23-14(12)7-10)9-22-17(21)16-13(4-2)18-19-24-16/h5-8H,3-4,9H2,1-2H3
InChIKeyOVYBCTOJNYDREM-UHFFFAOYSA-N
XLogP3.13
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate (CID 8535400) is (7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate is CCc1ccc2c(COC(=O)c3snnc3CC)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate?
The InChIKey is OVYBCTOJNYDREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-3-10-5-6-12-11(8-15(20)23-14(12)7-10)9-22-17(21)16-13(4-2)18-19-24-16/h5-8H,3-4,9H2,1-2H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate?
(7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 8535400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).