(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate

C20H18O5S — CID 11926980

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
SMILESCCc1ccc2c(COC(=O)c3ccccc3[S@](C)=O)cc(=O)oc2c1
InChIInChI=1S/C20H18O5S/c1-3-13-8-9-15-14(11-19(21)25-17(15)10-13)12-24-20(22)16-6-4-5-7-18(16)26(2)23/h4-11H,3,12H2,1-2H3/t26-/m0/s1
InChIKeyQJNHOUPXPCNNGY-SANMLTNESA-N
MW370.43 g/mol
LogP3.45
Rot. Bonds5

About (7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate

(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11926980) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
PubChem CID11926980
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate
SMILESCCc1ccc2c(COC(=O)c3ccccc3[S@](C)=O)cc(=O)oc2c1
InChIInChI=1S/C20H18O5S/c1-3-13-8-9-15-14(11-19(21)25-17(15)10-13)12-24-20(22)16-6-4-5-7-18(16)26(2)23/h4-11H,3,12H2,1-2H3/t26-/m0/s1
InChIKeyQJNHOUPXPCNNGY-SANMLTNESA-N
XLogP3.45
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
(7-ethyl-2-oxochromen-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 7740586
(7-ethyl-2-oxochromen-4-yl)methyl 2-(propan-2-ylcarbamoylamino)benzoate
CID 27146435
(7-ethyl-2-oxochromen-4-yl)methyl 3-(methylsulfinylmethyl)benzoate
CID 46692406
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
(7-ethyl-2-oxochromen-4-yl)methyl (2R)-2-phenoxypropanoate
CID 8791114
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628
(7-ethyl-2-oxochromen-4-yl)methyl 2-(1H-indol-3-yl)acetate
CID 7960202

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate (CID 11926980) is (7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate is CCc1ccc2c(COC(=O)c3ccccc3[S@](C)=O)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is QJNHOUPXPCNNGY-SANMLTNESA-N. The full InChI is InChI=1S/C20H18O5S/c1-3-13-8-9-15-14(11-19(21)25-17(15)10-13)12-24-20(22)16-6-4-5-7-18(16)26(2)23/h4-11H,3,12H2,1-2H3/t26-/m0/s1.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate?
(7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 370.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11926980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).