(7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C23H20N2O5S — CID 55391889

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCc1ccc2c(COC(=O)c3cccnc3SCc3cc(C)on3)cc(=O)oc2c1
InChIInChI=1S/C23H20N2O5S/c1-3-15-6-7-18-16(11-21(26)29-20(18)10-15)12-28-23(27)19-5-4-8-24-22(19)31-13-17-9-14(2)30-25-17/h4-11H,3,12-13H2,1-2H3
InChIKeyQLJMKTLMRVQLII-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.70
Rot. Bonds7

About (7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

(7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 55391889) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID55391889
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCCc1ccc2c(COC(=O)c3cccnc3SCc3cc(C)on3)cc(=O)oc2c1
InChIInChI=1S/C23H20N2O5S/c1-3-15-6-7-18-16(11-21(26)29-20(18)10-15)12-28-23(27)19-5-4-8-24-22(19)31-13-17-9-14(2)30-25-17/h4-11H,3,12-13H2,1-2H3
InChIKeyQLJMKTLMRVQLII-UHFFFAOYSA-N
XLogP4.70
TPSA95.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 55391889) is (7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is CCc1ccc2c(COC(=O)c3cccnc3SCc3cc(C)on3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is QLJMKTLMRVQLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5S/c1-3-15-6-7-18-16(11-21(26)29-20(18)10-15)12-28-23(27)19-5-4-8-24-22(19)31-13-17-9-14(2)30-25-17/h4-11H,3,12-13H2,1-2H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 436.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 55391889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).