[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate

C24H25NO4S — CID 8526834

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1oc2ccccc2c1CSCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C24H25NO4S/c1-17(23(26)25-13-7-8-14-25)28-24(27)22-20(19-11-5-6-12-21(19)29-22)16-30-15-18-9-3-2-4-10-18/h2-6,9-12,17H,7-8,13-16H2,1H3/t17-/m0/s1
InChIKeyVJZJMPRMOCJBMH-KRWDZBQOSA-N
MW423.53 g/mol
LogP5.03
Rot. Bonds7

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 8526834) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID8526834
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESC[C@H](OC(=O)c1oc2ccccc2c1CSCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C24H25NO4S/c1-17(23(26)25-13-7-8-14-25)28-24(27)22-20(19-11-5-6-12-21(19)29-22)16-30-15-18-9-3-2-4-10-18/h2-6,9-12,17H,7-8,13-16H2,1H3/t17-/m0/s1
InChIKeyVJZJMPRMOCJBMH-KRWDZBQOSA-N
XLogP5.03
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292207
N'-benzoyl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 8881063
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960990
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 107746310
N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2451090
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42977927
[3-(benzylsulfanylmethyl)-1-benzofuran-2-yl]-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinan-3-yl]methanone
CID 4832604
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 26009162
[1-(azepan-1-yl)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 47011640
4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxychromen-2-one
CID 71462078

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 8526834) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate is C[C@H](OC(=O)c1oc2ccccc2c1CSCc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is VJZJMPRMOCJBMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-17(23(26)25-13-7-8-14-25)28-24(27)22-20(19-11-5-6-12-21(19)29-22)16-30-15-18-9-3-2-4-10-18/h2-6,9-12,17H,7-8,13-16H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 423.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8526834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).