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

C20H25FN2O2S2 — CID 139687801

IUPACN-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
SMILESCN(C)Cc1cc(OCC/C=C\NC(=O)CSCc2ccccc2F)cs1
InChIInChI=1S/C20H25FN2O2S2/c1-23(2)12-18-11-17(14-27-18)25-10-6-5-9-22-20(24)15-26-13-16-7-3-4-8-19(16)21/h3-5,7-9,11,14H,6,10,12-13,15H2,1-2H3,(H,22,24)/b9-5-
InChIKeyJFHLSSVAQVEKEM-UITAMQMPSA-N
MW408.56 g/mol
LogP4.28
Rot. Bonds11

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

N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide (PubChem CID 139687801) has the molecular formula C20H25FN2O2S2 and a molecular weight of 408.56 g/mol. Its IUPAC name is N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
PubChem CID139687801
Molecular FormulaC20H25FN2O2S2
Molecular Weight408.56 g/mol
Exact Mass408.13
IUPAC NameN-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
SMILESCN(C)Cc1cc(OCC/C=C\NC(=O)CSCc2ccccc2F)cs1
InChIInChI=1S/C20H25FN2O2S2/c1-23(2)12-18-11-17(14-27-18)25-10-6-5-9-22-20(24)15-26-13-16-7-3-4-8-19(16)21/h3-5,7-9,11,14H,6,10,12-13,15H2,1-2H3,(H,22,24)/b9-5-
InChIKeyJFHLSSVAQVEKEM-UITAMQMPSA-N
XLogP4.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.28
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 N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide (CID 139687801) is N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide is CN(C)Cc1cc(OCC/C=C\NC(=O)CSCc2ccccc2F)cs1.
What is the InChIKey of N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
The InChIKey is JFHLSSVAQVEKEM-UITAMQMPSA-N. The full InChI is InChI=1S/C20H25FN2O2S2/c1-23(2)12-18-11-17(14-27-18)25-10-6-5-9-22-20(24)15-26-13-16-7-3-4-8-19(16)21/h3-5,7-9,11,14H,6,10,12-13,15H2,1-2H3,(H,22,24)/b9-5-.
What are the key properties of N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide?
N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide has a molecular weight of 408.56 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-[5-[(dimethylamino)methyl]thiophen-3-yl]oxybut-1-enyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 139687801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).