2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide

C22H27FN2O2S2 — CID 139687903

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
SMILESO=C(CSCc1cccc(F)c1)N/C=C\CCOc1csc(CN2CCCC2)c1
InChIInChI=1S/C22H27FN2O2S2/c23-19-7-5-6-18(12-19)15-28-17-22(26)24-8-1-4-11-27-20-13-21(29-16-20)14-25-9-2-3-10-25/h1,5-8,12-13,16H,2-4,9-11,14-15,17H2,(H,24,26)/b8-1-
InChIKeyCVUGRZUZTPFASD-QPIMQUGISA-N
MW434.60 g/mol
LogP4.82
Rot. Bonds11

About 2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide

2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide (PubChem CID 139687903) has the molecular formula C22H27FN2O2S2 and a molecular weight of 434.60 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
PubChem CID139687903
Molecular FormulaC22H27FN2O2S2
Molecular Weight434.60 g/mol
Exact Mass434.15
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide
SMILESO=C(CSCc1cccc(F)c1)N/C=C\CCOc1csc(CN2CCCC2)c1
InChIInChI=1S/C22H27FN2O2S2/c23-19-7-5-6-18(12-19)15-28-17-22(26)24-8-1-4-11-27-20-13-21(29-16-20)14-25-9-2-3-10-25/h1,5-8,12-13,16H,2-4,9-11,14-15,17H2,(H,24,26)/b8-1-
InChIKeyCVUGRZUZTPFASD-QPIMQUGISA-N
XLogP4.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide (CID 139687903) is 2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide is O=C(CSCc1cccc(F)c1)N/C=C\CCOc1csc(CN2CCCC2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
The InChIKey is CVUGRZUZTPFASD-QPIMQUGISA-N. The full InChI is InChI=1S/C22H27FN2O2S2/c23-19-7-5-6-18(12-19)15-28-17-22(26)24-8-1-4-11-27-20-13-21(29-16-20)14-25-9-2-3-10-25/h1,5-8,12-13,16H,2-4,9-11,14-15,17H2,(H,24,26)/b8-1-.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide?
2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide has a molecular weight of 434.60 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-N-[(Z)-4-[5-(pyrrolidin-1-ylmethyl)thiophen-3-yl]oxybut-1-enyl]acetamide is sourced from PubChem (CID 139687903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).