N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine

C15H14INS2 — CID 79693289

IUPACN-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1csc2ccccc12
InChIInChI=1S/C15H14INS2/c1-2-17-15(10-7-14(16)19-8-10)12-9-18-13-6-4-3-5-11(12)13/h3-9,15,17H,2H2,1H3
InChIKeyLNEFAJUFWONAAB-UHFFFAOYSA-N
MW399.32 g/mol
LogP5.27
Rot. Bonds4

About N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine

N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine (PubChem CID 79693289) has the molecular formula C15H14INS2 and a molecular weight of 399.32 g/mol. Its IUPAC name is N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
PubChem CID79693289
Molecular FormulaC15H14INS2
Molecular Weight399.32 g/mol
Exact Mass398.96
IUPAC NameN-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)c1csc2ccccc12
InChIInChI=1S/C15H14INS2/c1-2-17-15(10-7-14(16)19-8-10)12-9-18-13-6-4-3-5-11(12)13/h3-9,15,17H,2H2,1H3
InChIKeyLNEFAJUFWONAAB-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-iodothiophen-3-yl)-phenylmethyl]ethanamine
CID 79693571
N-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]ethanamine
CID 43492304
N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine
CID 43492345
N-[1-benzothiophen-3-yl-(2-bromofuran-3-yl)methyl]ethanamine
CID 106851643
N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine
CID 43492363
N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine
CID 107950423
N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105396957
N-[(5-iodothiophen-3-yl)-(4-methylphenyl)methyl]ethanamine
CID 79693662
N-[1-benzothiophen-3-yl-(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 55108354
N-[1-benzothiophen-3-yl(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine
CID 102648959
N-[(5-iodothiophen-3-yl)-quinolin-8-ylmethyl]ethanamine
CID 105021278
N-[(4-butan-2-ylphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693011

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine (CID 79693289) is N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine is CCNC(c1csc(I)c1)c1csc2ccccc12.
What is the InChIKey of N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine?
The InChIKey is LNEFAJUFWONAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INS2/c1-2-17-15(10-7-14(16)19-8-10)12-9-18-13-6-4-3-5-11(12)13/h3-9,15,17H,2H2,1H3.
What are the key properties of N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine?
N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine has a molecular weight of 399.32 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 79693289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).