(2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde

C22H24N2O3S2 — CID 22853056

IUPAC(2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@H]1NCC(=S)C1C(=O)[C@H]1NCC(=S)C1C(=O)C[C@H]1CCc2ccccc2C1
InChIInChI=1S/C22H24N2O3S2/c25-11-15-19(17(28)9-23-15)22(27)21-20(18(29)10-24-21)16(26)8-12-5-6-13-3-1-2-4-14(13)7-12/h1-4,11-12,15,19-21,23-24H,5-10H2/t12-,15+,19?,20?,21-/m0/s1
InChIKeyJJJCVIQUCRTXFW-ISUJGNKNSA-N
MW428.58 g/mol
LogP1.43
Rot. Bonds6

About (2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde

(2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde (PubChem CID 22853056) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
PubChem CID22853056
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Name(2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@H]1NCC(=S)C1C(=O)[C@H]1NCC(=S)C1C(=O)C[C@H]1CCc2ccccc2C1
InChIInChI=1S/C22H24N2O3S2/c25-11-15-19(17(28)9-23-15)22(27)21-20(18(29)10-24-21)16(26)8-12-5-6-13-3-1-2-4-14(13)7-12/h1-4,11-12,15,19-21,23-24H,5-10H2/t12-,15+,19?,20?,21-/m0/s1
InChIKeyJJJCVIQUCRTXFW-ISUJGNKNSA-N
XLogP1.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22852984
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)-1-[(2S)-4-sulfanylidene-3-[3-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 22852943
(2S)-3-[1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carbonyl]-4-sulfanylidenepyrrolidine-2-carbaldehyde
CID 18645794
[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 18645762
2-(5,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
CID 18645863
(2S)-1-[(2S)-3-[4-(1H-inden-2-yl)butanoyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22852874
1-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 70047944
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone
CID 57183419
2-(5-amino-2,3-dihydro-1H-inden-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
CID 18645775
[(2S)-4-sulfanylidene-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]-(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 18645817
2-[(6S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
CID 129362346

Frequently Asked Questions

What is the IUPAC name of (2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (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) is (2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde is O=C[C@H]1NCC(=S)C1C(=O)[C@H]1NCC(=S)C1C(=O)C[C@H]1CCc2ccccc2C1.
What is the InChIKey of (2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The InChIKey is JJJCVIQUCRTXFW-ISUJGNKNSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c25-11-15-19(17(28)9-23-15)22(27)21-20(18(29)10-24-21)16(26)8-12-5-6-13-3-1-2-4-14(13)7-12/h1-4,11-12,15,19-21,23-24H,5-10H2/t12-,15+,19?,20?,21-/m0/s1.
What are the key properties of (2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
(2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde has a molecular weight of 428.58 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-sulfanylidene-3-[(2S)-4-sulfanylidene-3-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 22853056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).