[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate

C19H16ClNO4S — CID 29342619

IUPAC[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCNC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO4S/c1-21-17(22)10-24-19(23)18-15(14-4-2-3-5-16(14)25-18)11-26-13-8-6-12(20)7-9-13/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyOGSLESJKMVCXFY-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.28
Rot. Bonds6

About [2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate

[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 29342619) has the molecular formula C19H16ClNO4S and a molecular weight of 389.86 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID29342619
Molecular FormulaC19H16ClNO4S
Molecular Weight389.86 g/mol
Exact Mass389.05
IUPAC Name[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCNC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO4S/c1-21-17(22)10-24-19(23)18-15(14-4-2-3-5-16(14)25-18)11-26-13-8-6-12(20)7-9-13/h2-9H,10-11H2,1H3,(H,21,22)
InChIKeyOGSLESJKMVCXFY-UHFFFAOYSA-N
XLogP4.28
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 4537956
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
3-[(4-chlorophenyl)sulfanylmethyl]-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-benzofuran-2-carboxamide
CID 55331723
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8954537
N-(5-carbamoyl-2-fluorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 112827886
N-(4-carbamoyl-3-chlorophenyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 55611243
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 18080929
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
CID 119412632
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660962
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960865
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7639028

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 29342619) is [2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CNC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is OGSLESJKMVCXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4S/c1-21-17(22)10-24-19(23)18-15(14-4-2-3-5-16(14)25-18)11-26-13-8-6-12(20)7-9-13/h2-9H,10-11H2,1H3,(H,21,22).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 389.86 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 29342619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).