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

C23H26N2O3S — CID 22852874

IUPAC(2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)CCCC1=Cc2ccccc2C1
InChIInChI=1S/C23H26N2O3S/c26-14-18-8-4-10-25(18)23(28)22-21(20(29)13-24-22)19(27)9-3-5-15-11-16-6-1-2-7-17(16)12-15/h1-2,6-7,11,14,18,21-22,24H,3-5,8-10,12-13H2/t18-,21?,22-/m0/s1
InChIKeyRBTLRVNLJLEZEQ-HURFNXGFSA-N
MW410.54 g/mol
LogP2.51
Rot. Bonds7

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

(2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde (PubChem CID 22852874) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
PubChem CID22852874
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name(2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)CCCC1=Cc2ccccc2C1
InChIInChI=1S/C23H26N2O3S/c26-14-18-8-4-10-25(18)23(28)22-21(20(29)13-24-22)19(27)9-3-5-15-11-16-6-1-2-7-17(16)12-15/h1-2,6-7,11,14,18,21-22,24H,3-5,8-10,12-13H2/t18-,21?,22-/m0/s1
InChIKeyRBTLRVNLJLEZEQ-HURFNXGFSA-N
XLogP2.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.51
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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Related Compounds

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-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde
CID 18645794
4-(1-benzofuran-2-yl)-1-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]butan-1-one
CID 22852871
[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]-(1H-inden-2-yl)methanone
CID 22852963
(2S)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 22852943
methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 18645778
(2S)-1-[(4R)-5-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-1,3-thiazolidine-4-carbonyl]pyrrolidine-2-carbaldehyde
CID 131718968
(2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22853056
(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22852984
(4R)-3-[(2R)-3-[3-(1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]-1,3-thiazolidine-4-carbonitrile
CID 67758750
[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 18645762
1-benzofuran-2-yl-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-sulfanylidenepyrrolidin-3-yl]methanone
CID 22852892

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde (CID 22852874) is (2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde is O=C[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)CCCC1=Cc2ccccc2C1.
What is the InChIKey of (2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The InChIKey is RBTLRVNLJLEZEQ-HURFNXGFSA-N. The full InChI is InChI=1S/C23H26N2O3S/c26-14-18-8-4-10-25(18)23(28)22-21(20(29)13-24-22)19(27)9-3-5-15-11-16-6-1-2-7-17(16)12-15/h1-2,6-7,11,14,18,21-22,24H,3-5,8-10,12-13H2/t18-,21?,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde has a molecular weight of 410.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 22852874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).