(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate

C26H18N2O5S — CID 2423244

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3ccccc3Sc3ccccc3C#N)cc(=O)oc2c1
InChIInChI=1S/C26H18N2O5S/c1-16(29)28-19-10-11-20-18(12-25(30)33-22(20)13-19)15-32-26(31)21-7-3-5-9-24(21)34-23-8-4-2-6-17(23)14-27/h2-13H,15H2,1H3,(H,28,29)
InChIKeyYDNCIORLUZCFMN-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.13
Rot. Bonds6

About (7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate

(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2423244) has the molecular formula C26H18N2O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2423244
Molecular FormulaC26H18N2O5S
Molecular Weight470.51 g/mol
Exact Mass470.09
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3ccccc3Sc3ccccc3C#N)cc(=O)oc2c1
InChIInChI=1S/C26H18N2O5S/c1-16(29)28-19-10-11-20-18(12-25(30)33-22(20)13-19)15-32-26(31)21-7-3-5-9-24(21)34-23-8-4-2-6-17(23)14-27/h2-13H,15H2,1H3,(H,28,29)
InChIKeyYDNCIORLUZCFMN-UHFFFAOYSA-N
XLogP5.13
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 4281087
(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2462653
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
CID 46806207
(7-acetamido-2-oxochromen-4-yl)methyl (2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 94741270
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325652
(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2553210
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 42920985
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate (CID 2423244) is (7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate is CC(=O)Nc1ccc2c(COC(=O)c3ccccc3Sc3ccccc3C#N)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is YDNCIORLUZCFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5S/c1-16(29)28-19-10-11-20-18(12-25(30)33-22(20)13-19)15-32-26(31)21-7-3-5-9-24(21)34-23-8-4-2-6-17(23)14-27/h2-13H,15H2,1H3,(H,28,29).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 470.51 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2423244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).