(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate

C21H18FNO5S — CID 2568548

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)CCSc3ccc(F)cc3)cc(=O)oc2c1
InChIInChI=1S/C21H18FNO5S/c1-13(24)23-16-4-7-18-14(10-21(26)28-19(18)11-16)12-27-20(25)8-9-29-17-5-2-15(22)3-6-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,24)
InChIKeyFEEWYYXDFZRJGF-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.12
Rot. Bonds7

About (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate

(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 2568548) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID2568548
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc2c(COC(=O)CCSc3ccc(F)cc3)cc(=O)oc2c1
InChIInChI=1S/C21H18FNO5S/c1-13(24)23-16-4-7-18-14(10-21(26)28-19(18)11-16)12-27-20(25)8-9-29-17-5-2-15(22)3-6-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,24)
InChIKeyFEEWYYXDFZRJGF-UHFFFAOYSA-N
XLogP4.12
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate (CID 2568548) is (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate is CC(=O)Nc1ccc2c(COC(=O)CCSc3ccc(F)cc3)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is FEEWYYXDFZRJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-13(24)23-16-4-7-18-14(10-21(26)28-19(18)11-16)12-27-20(25)8-9-29-17-5-2-15(22)3-6-17/h2-7,10-11H,8-9,12H2,1H3,(H,23,24).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate?
(7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 415.44 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2568548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).