(2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde

C23H24N2O4S2 — CID 22853035

IUPAC(2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde
SMILESO=C[C@H]1NCC(=S)C1C(=O)[C@H]1NCC(=S)C1C(=O)CCCCc1cc2ccccc2o1
InChIInChI=1S/C23H24N2O4S2/c26-12-15-20(18(30)10-24-15)23(28)22-21(19(31)11-25-22)16(27)7-3-2-6-14-9-13-5-1-4-8-17(13)29-14/h1,4-5,8-9,12,15,20-22,24-25H,2-3,6-7,10-11H2/t15-,20?,21?,22+/m1/s1
InChIKeyFDNJQWLWMJSILV-NHHVLVNESA-N
MW456.59 g/mol
LogP2.40
Rot. Bonds9

About (2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde

(2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde (PubChem CID 22853035) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde
PubChem CID22853035
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Name(2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde
SMILESO=C[C@H]1NCC(=S)C1C(=O)[C@H]1NCC(=S)C1C(=O)CCCCc1cc2ccccc2o1
InChIInChI=1S/C23H24N2O4S2/c26-12-15-20(18(30)10-24-15)23(28)22-21(19(31)11-25-22)16(27)7-3-2-6-14-9-13-5-1-4-8-17(13)29-14/h1,4-5,8-9,12,15,20-22,24-25H,2-3,6-7,10-11H2/t15-,20?,21?,22+/m1/s1
InChIKeyFDNJQWLWMJSILV-NHHVLVNESA-N
XLogP2.40
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde (CID 22853035) is (2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde is O=C[C@H]1NCC(=S)C1C(=O)[C@H]1NCC(=S)C1C(=O)CCCCc1cc2ccccc2o1.
What is the InChIKey of (2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde?
The InChIKey is FDNJQWLWMJSILV-NHHVLVNESA-N. The full InChI is InChI=1S/C23H24N2O4S2/c26-12-15-20(18(30)10-24-15)23(28)22-21(19(31)11-25-22)16(27)7-3-2-6-14-9-13-5-1-4-8-17(13)29-14/h1,4-5,8-9,12,15,20-22,24-25H,2-3,6-7,10-11H2/t15-,20?,21?,22+/m1/s1.
What are the key properties of (2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde?
(2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde has a molecular weight of 456.59 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-3-[5-(1-benzofuran-2-yl)pentanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde is sourced from PubChem (CID 22853035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).