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

C22H22ClNO4S — CID 4537956

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO4S/c1-3-14(2)24-20(25)12-27-22(26)21-18(17-6-4-5-7-19(17)28-21)13-29-16-10-8-15(23)9-11-16/h4-11,14H,3,12-13H2,1-2H3,(H,24,25)
InChIKeyRVGRJZUUCLIJAT-UHFFFAOYSA-N
MW431.94 g/mol
LogP5.45
Rot. Bonds8

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

[2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate (PubChem CID 4537956) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
PubChem CID4537956
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
SMILESCCC(C)NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO4S/c1-3-14(2)24-20(25)12-27-22(26)21-18(17-6-4-5-7-19(17)28-21)13-29-16-10-8-15(23)9-11-16/h4-11,14H,3,12-13H2,1-2H3,(H,24,25)
InChIKeyRVGRJZUUCLIJAT-UHFFFAOYSA-N
XLogP5.45
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 29342619
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 18074975
[2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202227
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 6915550
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202221
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8954537
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 18080929
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
ethyl 3-(3-phenylsulfanylpropanoylamino)-1-benzofuran-2-carboxylate
CID 4250174
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
CID 119412632

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate (CID 4537956) is [2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate is CCC(C)NC(=O)COC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
The InChIKey is RVGRJZUUCLIJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-3-14(2)24-20(25)12-27-22(26)21-18(17-6-4-5-7-19(17)28-21)13-29-16-10-8-15(23)9-11-16/h4-11,14H,3,12-13H2,1-2H3,(H,24,25).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate?
[2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate has a molecular weight of 431.94 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4537956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).