methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C23H26N2O5S — CID 18645778

IUPACmethyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)CC1=Cc2cc(OC)ccc2C1
InChIInChI=1S/C23H26N2O5S/c1-29-16-6-5-14-8-13(9-15(14)11-16)10-18(26)20-19(31)12-24-21(20)22(27)25-7-3-4-17(25)23(28)30-2/h5-6,9,11,17,20-21,24H,3-4,7-8,10,12H2,1-2H3/t17-,20?,21-/m0/s1
InChIKeyOXEPJBDCLOGWJA-ZPWCZAOQSA-N
MW442.54 g/mol
LogP1.72
Rot. Bonds6

About methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 18645778) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID18645778
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Namemethyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)CC1=Cc2cc(OC)ccc2C1
InChIInChI=1S/C23H26N2O5S/c1-29-16-6-5-14-8-13(9-15(14)11-16)10-18(26)20-19(31)12-24-21(20)22(27)25-7-3-4-17(25)23(28)30-2/h5-6,9,11,17,20-21,24H,3-4,7-8,10,12H2,1-2H3/t17-,20?,21-/m0/s1
InChIKeyOXEPJBDCLOGWJA-ZPWCZAOQSA-N
XLogP1.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
CID 18645781
methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 15124130
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501
methyl (2R)-1-[2-(3-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835955
methyl 1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboxylate
CID 61163706
methyl (2R)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylate;hydrochloride
CID 67873772
methyl (2S)-1-(azetidine-3-carbonyl)pyrrolidine-2-carboxylate
CID 174918587
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
methyl (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 70047932
methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 86625136
ethyl 1-[2-(1H-inden-2-yl)acetyl]piperidine-2-carboxylate
CID 19826983

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 18645778) is methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H]1NCC(=S)C1C(=O)CC1=Cc2cc(OC)ccc2C1.
What is the InChIKey of methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is OXEPJBDCLOGWJA-ZPWCZAOQSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-29-16-6-5-14-8-13(9-15(14)11-16)10-18(26)20-19(31)12-24-21(20)22(27)25-7-3-4-17(25)23(28)30-2/h5-6,9,11,17,20-21,24H,3-4,7-8,10,12H2,1-2H3/t17-,20?,21-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-3-[2-(5-methoxy-1H-inden-2-yl)acetyl]-4-sulfanylidenepyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 18645778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).