(2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

C22H27NO4S — CID 2395598

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C(OCC(=O)N1CCCC1)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C22H27NO4S/c24-20(23-12-6-7-13-23)14-26-22(25)21-18(15-28-16-8-2-1-3-9-16)17-10-4-5-11-19(17)27-21/h4-5,10-11,16H,1-3,6-9,12-15H2
InChIKeyJFBIJMVWTVCVPD-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.78
Rot. Bonds6

About (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

(2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 2395598) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID2395598
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C(OCC(=O)N1CCCC1)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C22H27NO4S/c24-20(23-12-6-7-13-23)14-26-22(25)21-18(15-28-16-8-2-1-3-9-16)17-10-4-5-11-19(17)27-21/h4-5,10-11,16H,1-3,6-9,12-15H2
InChIKeyJFBIJMVWTVCVPD-UHFFFAOYSA-N
XLogP4.78
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[1-[Benzyl(methyl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 4537700
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506284
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzofuran-2-carboxylate
CID 730704
Sdccgsbi-0661769.P001
CID 2478417
Ethyl 1-[2-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 4019132
[1-(Ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 4590028
[1-(4-Methylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 4786229
2-Piperidin-1-ylethyl 1-benzofuran-2-carboxylate hydrochloride
CID 6603492
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186969
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186976
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270223
(2-Oxo-2-piperidin-1-ylethyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270402

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 2395598) is (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is O=C(OCC(=O)N1CCCC1)c1oc2ccccc2c1CSC1CCCCC1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is JFBIJMVWTVCVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c24-20(23-12-6-7-13-23)14-26-22(25)21-18(15-28-16-8-2-1-3-9-16)17-10-4-5-11-19(17)27-21/h4-5,10-11,16H,1-3,6-9,12-15H2.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
(2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2395598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).