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

C19H20N2O4S — CID 22852892

IUPAC1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone
SMILESO=C(c1cc2ccccc2o1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C19H20N2O4S/c22-10-12-5-3-7-21(12)19(24)17-16(15(26)9-20-17)18(23)14-8-11-4-1-2-6-13(11)25-14/h1-2,4,6,8,12,16-17,20,22H,3,5,7,9-10H2/t12-,16?,17-/m0/s1
InChIKeyPSPUKAMJAWRSOJ-VUOHQMJNSA-N
MW372.45 g/mol
LogP1.56
Rot. Bonds4

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

1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone (PubChem CID 22852892) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone
PubChem CID22852892
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone
SMILESO=C(c1cc2ccccc2o1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C19H20N2O4S/c22-10-12-5-3-7-21(12)19(24)17-16(15(26)9-20-17)18(23)14-8-11-4-1-2-6-13(11)25-14/h1-2,4,6,8,12,16-17,20,22H,3,5,7,9-10H2/t12-,16?,17-/m0/s1
InChIKeyPSPUKAMJAWRSOJ-VUOHQMJNSA-N
XLogP1.56
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone (CID 22852892) is 1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone is O=C(c1cc2ccccc2o1)C1C(=S)CN[C@@H]1C(=O)N1CCC[C@H]1CO.
What is the InChIKey of 1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone?
The InChIKey is PSPUKAMJAWRSOJ-VUOHQMJNSA-N. The full InChI is InChI=1S/C19H20N2O4S/c22-10-12-5-3-7-21(12)19(24)17-16(15(26)9-20-17)18(23)14-8-11-4-1-2-6-13(11)25-14/h1-2,4,6,8,12,16-17,20,22H,3,5,7,9-10H2/t12-,16?,17-/m0/s1.
What are the key properties of 1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone?
1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone has a molecular weight of 372.45 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone is sourced from PubChem (CID 22852892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).