4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one

C22H26N2O4S — CID 22852871

IUPAC4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one
SMILESO=C(CCCc1cc2ccccc2o1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C22H26N2O4S/c25-13-15-6-4-10-24(15)22(27)21-20(19(29)12-23-21)17(26)8-3-7-16-11-14-5-1-2-9-18(14)28-16/h1-2,5,9,11,15,20-21,23,25H,3-4,6-8,10,12-13H2/t15-,20?,21-/m0/s1
InChIKeyCQFKCFZSCQHMDT-FRIMRSDBSA-N
MW414.53 g/mol
LogP2.27
Rot. Bonds7

About 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one

4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one (PubChem CID 22852871) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one
PubChem CID22852871
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one
SMILESO=C(CCCc1cc2ccccc2o1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C22H26N2O4S/c25-13-15-6-4-10-24(15)22(27)21-20(19(29)12-23-21)17(26)8-3-7-16-11-14-5-1-2-9-18(14)28-16/h1-2,5,9,11,15,20-21,23,25H,3-4,6-8,10,12-13H2/t15-,20?,21-/m0/s1
InChIKeyCQFKCFZSCQHMDT-FRIMRSDBSA-N
XLogP2.27
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone
CID 22852892
1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-5-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]pentan-1-one
CID 22852884
(2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde
CID 22853035
(2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22852874
3-[2-(1-benzofuran-2-ylmethyl)pyrrolidine-1-carbonyl]piperidine-1-sulfonamide
CID 154871958
N-[1-(1-benzofuran-2-yl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427777
(2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 22852943
1-[3-(1-benzofuran-2-yl)propanoyl]piperidine-2-carboxylic acid
CID 126771835
[2-(1-benzofuran-2-ylmethyl)piperidin-1-yl]-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 23146405
2,3-dihydro-1H-inden-2-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54377731
4-(1-benzofuran-2-yl)-1-(4-butylpiperidin-1-yl)butan-1-one
CID 69451352
3-(1-benzofuran-2-yl)-1-[(2S)-2-(2-imino-3H-pyrrole-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 67761065

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one?
The IUPAC name of 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one (CID 22852871) is 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one?
The canonical SMILES for 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one is O=C(CCCc1cc2ccccc2o1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one?
The InChIKey is CQFKCFZSCQHMDT-FRIMRSDBSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-13-15-6-4-10-24(15)22(27)21-20(19(29)12-23-21)17(26)8-3-7-16-11-14-5-1-2-9-18(14)28-16/h1-2,5,9,11,15,20-21,23,25H,3-4,6-8,10,12-13H2/t15-,20?,21-/m0/s1.
What are the key properties of 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one?
4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one is sourced from PubChem (CID 22852871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).