1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine

C18H28N2O2S3 — CID 11784351

IUPAC1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1sccc1OCCSCCOc1ccsc1CN(C)C
InChIInChI=1S/C18H28N2O2S3/c1-19(2)13-17-15(5-9-24-17)21-7-11-23-12-8-22-16-6-10-25-18(16)14-20(3)4/h5-6,9-10H,7-8,11-14H2,1-4H3
InChIKeyWXSHRBPHYTVJPI-UHFFFAOYSA-N
MW400.64 g/mol
LogP4.12
Rot. Bonds12

About 1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine

1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine (PubChem CID 11784351) has the molecular formula C18H28N2O2S3 and a molecular weight of 400.64 g/mol. Its IUPAC name is 1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine
PubChem CID11784351
Molecular FormulaC18H28N2O2S3
Molecular Weight400.64 g/mol
Exact Mass400.13
IUPAC Name1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1sccc1OCCSCCOc1ccsc1CN(C)C
InChIInChI=1S/C18H28N2O2S3/c1-19(2)13-17-15(5-9-24-17)21-7-11-23-12-8-22-16-6-10-25-18(16)14-20(3)4/h5-6,9-10H,7-8,11-14H2,1-4H3
InChIKeyWXSHRBPHYTVJPI-UHFFFAOYSA-N
XLogP4.12
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine (CID 11784351) is 1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1sccc1OCCSCCOc1ccsc1CN(C)C.
What is the InChIKey of 1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine?
The InChIKey is WXSHRBPHYTVJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S3/c1-19(2)13-17-15(5-9-24-17)21-7-11-23-12-8-22-16-6-10-25-18(16)14-20(3)4/h5-6,9-10H,7-8,11-14H2,1-4H3.
What are the key properties of 1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine?
1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine has a molecular weight of 400.64 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[2-[(dimethylamino)methyl]thiophen-3-yl]oxyethylsulfanyl]ethoxy]thiophen-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 11784351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).