[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C21H21NO4S — CID 7617933

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)Cc1coc2c(C)c(C)ccc12
InChIInChI=1S/C21H21NO4S/c1-13-8-9-16-15(11-26-21(16)14(13)2)10-20(24)25-12-19(23)22-17-6-4-5-7-18(17)27-3/h4-9,11H,10,12H2,1-3H3,(H,22,23)
InChIKeyJKJSPSVCFXXCJC-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.50
Rot. Bonds6

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7617933) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7617933
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)Cc1coc2c(C)c(C)ccc12
InChIInChI=1S/C21H21NO4S/c1-13-8-9-16-15(11-26-21(16)14(13)2)10-20(24)25-12-19(23)22-17-6-4-5-7-18(17)27-3/h4-9,11H,10,12H2,1-3H3,(H,22,23)
InChIKeyJKJSPSVCFXXCJC-UHFFFAOYSA-N
XLogP4.50
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902197
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617694
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8984095
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617659
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617675
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617651
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617878
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617679
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251943
(2-oxo-2-thiophen-2-ylethyl) 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617945
N-(3-chloro-2-fluorophenyl)-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 9146411
(2-methoxyphenyl) 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8778381

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 7617933) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is CSc1ccccc1NC(=O)COC(=O)Cc1coc2c(C)c(C)ccc12.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is JKJSPSVCFXXCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13-8-9-16-15(11-26-21(16)14(13)2)10-20(24)25-12-19(23)22-17-6-4-5-7-18(17)27-3/h4-9,11H,10,12H2,1-3H3,(H,22,23).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 383.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7617933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).