methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate

C23H25NO5S — CID 156876504

IUPACmethyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate
SMILESCCS(=O)c1oc2c(C(C)Nc3ccccc3C(=O)OC)cc(C)cc2c(=O)c1C
InChIInChI=1S/C23H25NO5S/c1-6-30(27)23-14(3)20(25)18-12-13(2)11-17(21(18)29-23)15(4)24-19-10-8-7-9-16(19)22(26)28-5/h7-12,15,24H,6H2,1-5H3
InChIKeyNIVAKPZCKKWSFJ-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.50
Rot. Bonds6

About methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate

methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate (PubChem CID 156876504) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate
PubChem CID156876504
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Namemethyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate
SMILESCCS(=O)c1oc2c(C(C)Nc3ccccc3C(=O)OC)cc(C)cc2c(=O)c1C
InChIInChI=1S/C23H25NO5S/c1-6-30(27)23-14(3)20(25)18-12-13(2)11-17(21(18)29-23)15(4)24-19-10-8-7-9-16(19)22(26)28-5/h7-12,15,24H,6H2,1-5H3
InChIKeyNIVAKPZCKKWSFJ-UHFFFAOYSA-N
XLogP4.50
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-3-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 156876534
tert-butyl 6-chloro-3-[[(1R)-1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]pyridine-2-carboxylate
CID 169269872
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
8-[(2R)-butan-2-yl]-2-ethylsulfinyl-3,6-dimethylchromen-4-one
CID 175416489
methyl 3-[3,6-dimethyl-8-[(1R)-1-[2-(methylcarbamoyl)anilino]ethyl]-4-oxochromen-2-yl]benzoate
CID 169269377
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
methyl 2-[1-(3-chloro-2,7-dimethyl-1-oxoisoquinolin-5-yl)ethylamino]benzoate
CID 174276478
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-[2-(6-methoxy-3-pyridinyl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111666
ethane;2-[1-[2-[4-[(E)-hept-2-en-3-yl]phenyl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111336
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate?
The IUPAC name of methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate (CID 156876504) is methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate?
The canonical SMILES for methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate is CCS(=O)c1oc2c(C(C)Nc3ccccc3C(=O)OC)cc(C)cc2c(=O)c1C.
What is the InChIKey of methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate?
The InChIKey is NIVAKPZCKKWSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-6-30(27)23-14(3)20(25)18-12-13(2)11-17(21(18)29-23)15(4)24-19-10-8-7-9-16(19)22(26)28-5/h7-12,15,24H,6H2,1-5H3.
What are the key properties of methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate?
methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate has a molecular weight of 427.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate is sourced from PubChem (CID 156876504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).