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

C25H17NO4S — CID 4281087

IUPAC(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3Sc3ccccc3C#N)cc(=O)oc2c1
InChIInChI=1S/C25H17NO4S/c1-16-10-11-19-18(13-24(27)30-21(19)12-16)15-29-25(28)20-7-3-5-9-23(20)31-22-8-4-2-6-17(22)14-26/h2-13H,15H2,1H3
InChIKeyYOTAVYHAESJUGN-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.48
Rot. Bonds5

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

(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 4281087) has the molecular formula C25H17NO4S and a molecular weight of 427.48 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID4281087
Molecular FormulaC25H17NO4S
Molecular Weight427.48 g/mol
Exact Mass427.09
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCc1ccc2c(COC(=O)c3ccccc3Sc3ccccc3C#N)cc(=O)oc2c1
InChIInChI=1S/C25H17NO4S/c1-16-10-11-19-18(13-24(27)30-21(19)12-16)15-29-25(28)20-7-3-5-9-23(20)31-22-8-4-2-6-17(22)14-26/h2-13H,15H2,1H3
InChIKeyYOTAVYHAESJUGN-UHFFFAOYSA-N
XLogP5.48
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2423244
(7-methyl-2-oxochromen-4-yl)methyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]benzoate
CID 4690964
(3-oxobenzo[f]chromen-1-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2462653
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate
CID 5172794
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 4-iodobenzoate
CID 2628144
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2402062
(7-methyl-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 2630298

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate (CID 4281087) is (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate is Cc1ccc2c(COC(=O)c3ccccc3Sc3ccccc3C#N)cc(=O)oc2c1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is YOTAVYHAESJUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO4S/c1-16-10-11-19-18(13-24(27)30-21(19)12-16)15-29-25(28)20-7-3-5-9-23(20)31-22-8-4-2-6-17(22)14-26/h2-13H,15H2,1H3.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 427.48 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 4281087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).