2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H17IN2S — CID 82696628

IUPAC2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC[C@@H](NC1CCCc2sc(I)cc21)c1cccnc1
InChIInChI=1S/C15H17IN2S/c1-10(11-4-3-7-17-9-11)18-13-5-2-6-14-12(13)8-15(16)19-14/h3-4,7-10,13,18H,2,5-6H2,1H3/t10-,13?/m1/s1
InChIKeyMEXHJORIIFOCJH-VUUHIHSGSA-N
MW384.29 g/mol
LogP4.48
Rot. Bonds3

About 2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82696628) has the molecular formula C15H17IN2S and a molecular weight of 384.29 g/mol. Its IUPAC name is 2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82696628
Molecular FormulaC15H17IN2S
Molecular Weight384.29 g/mol
Exact Mass384.02
IUPAC Name2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESC[C@@H](NC1CCCc2sc(I)cc21)c1cccnc1
InChIInChI=1S/C15H17IN2S/c1-10(11-4-3-7-17-9-11)18-13-5-2-6-14-12(13)8-15(16)19-14/h3-4,7-10,13,18H,2,5-6H2,1H3/t10-,13?/m1/s1
InChIKeyMEXHJORIIFOCJH-VUUHIHSGSA-N
XLogP4.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82696628) is 2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is C[C@@H](NC1CCCc2sc(I)cc21)c1cccnc1.
What is the InChIKey of 2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is MEXHJORIIFOCJH-VUUHIHSGSA-N. The full InChI is InChI=1S/C15H17IN2S/c1-10(11-4-3-7-17-9-11)18-13-5-2-6-14-12(13)8-15(16)19-14/h3-4,7-10,13,18H,2,5-6H2,1H3/t10-,13?/m1/s1.
What are the key properties of 2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 384.29 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82696628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).