2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone

C22H28N2O3S — CID 18645781

IUPAC2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
SMILESCOc1ccc2c(c1)CCC(CC(=O)C1C(=S)CN[C@@H]1C(=O)N1CCCC1)C2
InChIInChI=1S/C22H28N2O3S/c1-27-17-7-6-15-10-14(4-5-16(15)12-17)11-18(25)20-19(28)13-23-21(20)22(26)24-8-2-3-9-24/h6-7,12,14,20-21,23H,2-5,8-11,13H2,1H3/t14?,20?,21-/m0/s1
InChIKeyFVKSKNDOWDDTTN-QPDBELLOSA-N
MW400.54 g/mol
LogP2.34
Rot. Bonds5

About 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone

2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone (PubChem CID 18645781) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
PubChem CID18645781
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
SMILESCOc1ccc2c(c1)CCC(CC(=O)C1C(=S)CN[C@@H]1C(=O)N1CCCC1)C2
InChIInChI=1S/C22H28N2O3S/c1-27-17-7-6-15-10-14(4-5-16(15)12-17)11-18(25)20-19(28)13-23-21(20)22(26)24-8-2-3-9-24/h6-7,12,14,20-21,23H,2-5,8-11,13H2,1H3/t14?,20?,21-/m0/s1
InChIKeyFVKSKNDOWDDTTN-QPDBELLOSA-N
XLogP2.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone (CID 18645781) is 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone is COc1ccc2c(c1)CCC(CC(=O)C1C(=S)CN[C@@H]1C(=O)N1CCCC1)C2.
What is the InChIKey of 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
The InChIKey is FVKSKNDOWDDTTN-QPDBELLOSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-27-17-7-6-15-10-14(4-5-16(15)12-17)11-18(25)20-19(28)13-23-21(20)22(26)24-8-2-3-9-24/h6-7,12,14,20-21,23H,2-5,8-11,13H2,1H3/t14?,20?,21-/m0/s1.
What are the key properties of 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone?
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone has a molecular weight of 400.54 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone is sourced from PubChem (CID 18645781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).