2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C11H16INOS — CID 82686530

IUPAC2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOCCNC1CCCc2sc(I)cc21
InChIInChI=1S/C11H16INOS/c1-14-6-5-13-9-3-2-4-10-8(9)7-11(12)15-10/h7,9,13H,2-6H2,1H3
InChIKeyDNTFHUQMFAHHMB-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.97
Rot. Bonds4

About 2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686530) has the molecular formula C11H16INOS and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686530
Molecular FormulaC11H16INOS
Molecular Weight337.23 g/mol
Exact Mass337.00
IUPAC Name2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOCCNC1CCCc2sc(I)cc21
InChIInChI=1S/C11H16INOS/c1-14-6-5-13-9-3-2-4-10-8(9)7-11(12)15-10/h7,9,13H,2-6H2,1H3
InChIKeyDNTFHUQMFAHHMB-UHFFFAOYSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine
CID 82687027
2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687505
N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide
CID 82686031
2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106259645
2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689738
2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687483
N-(2,2-dicyclopropylethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690213
N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106899394
2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol
CID 106250834
N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687214
N-butan-2-yl-3-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82689664

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686530) is 2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COCCNC1CCCc2sc(I)cc21.
What is the InChIKey of 2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is DNTFHUQMFAHHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INOS/c1-14-6-5-13-9-3-2-4-10-8(9)7-11(12)15-10/h7,9,13H,2-6H2,1H3.
What are the key properties of 2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 337.23 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).