(2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde

C22H24N2O3S — CID 18645794

IUPAC(2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde
SMILESO=C[C@H]1NCC(=S)C1C(=O)C1CCCCN1C(=O)CC1=Cc2ccccc2C1
InChIInChI=1S/C22H24N2O3S/c25-13-17-21(19(28)12-23-17)22(27)18-7-3-4-8-24(18)20(26)11-14-9-15-5-1-2-6-16(15)10-14/h1-2,5-6,9,13,17-18,21,23H,3-4,7-8,10-12H2/t17-,18?,21?/m1/s1
InChIKeyDMYQSNVNIHEREG-MPQSDHOMSA-N
MW396.51 g/mol
LogP2.12
Rot. Bonds5

About (2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde

(2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde (PubChem CID 18645794) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde
PubChem CID18645794
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde
SMILESO=C[C@H]1NCC(=S)C1C(=O)C1CCCCN1C(=O)CC1=Cc2ccccc2C1
InChIInChI=1S/C22H24N2O3S/c25-13-17-21(19(28)12-23-17)22(27)18-7-3-4-8-24(18)20(26)11-14-9-15-5-1-2-6-16(15)10-14/h1-2,5-6,9,13,17-18,21,23H,3-4,7-8,10-12H2/t17-,18?,21?/m1/s1
InChIKeyDMYQSNVNIHEREG-MPQSDHOMSA-N
XLogP2.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde (CID 18645794) is (2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde is O=C[C@H]1NCC(=S)C1C(=O)C1CCCCN1C(=O)CC1=Cc2ccccc2C1.
What is the InChIKey of (2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde?
The InChIKey is DMYQSNVNIHEREG-MPQSDHOMSA-N. The full InChI is InChI=1S/C22H24N2O3S/c25-13-17-21(19(28)12-23-17)22(27)18-7-3-4-8-24(18)20(26)11-14-9-15-5-1-2-6-16(15)10-14/h1-2,5-6,9,13,17-18,21,23H,3-4,7-8,10-12H2/t17-,18?,21?/m1/s1.
What are the key properties of (2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde?
(2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde has a molecular weight of 396.51 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde is sourced from PubChem (CID 18645794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).