2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol

C15H16INOS — CID 114331527

IUPAC2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
SMILESOc1ccccc1CNC1CCCc2sc(I)cc21
InChIInChI=1S/C15H16INOS/c16-15-8-11-12(5-3-7-14(11)19-15)17-9-10-4-1-2-6-13(10)18/h1-2,4,6,8,12,17-18H,3,5,7,9H2
InChIKeyDOGVDHIONHVLMK-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.23
Rot. Bonds3

About 2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol

2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol (PubChem CID 114331527) has the molecular formula C15H16INOS and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
PubChem CID114331527
Molecular FormulaC15H16INOS
Molecular Weight385.27 g/mol
Exact Mass385.00
IUPAC Name2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
SMILESOc1ccccc1CNC1CCCc2sc(I)cc21
InChIInChI=1S/C15H16INOS/c16-15-8-11-12(5-3-7-14(11)19-15)17-9-10-4-1-2-6-13(10)18/h1-2,4,6,8,12,17-18H,3,5,7,9H2
InChIKeyDOGVDHIONHVLMK-UHFFFAOYSA-N
XLogP4.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol (CID 114331527) is 2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol is Oc1ccccc1CNC1CCCc2sc(I)cc21.
What is the InChIKey of 2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol?
The InChIKey is DOGVDHIONHVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INOS/c16-15-8-11-12(5-3-7-14(11)19-15)17-9-10-4-1-2-6-13(10)18/h1-2,4,6,8,12,17-18H,3,5,7,9H2.
What are the key properties of 2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol?
2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol has a molecular weight of 385.27 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol is sourced from PubChem (CID 114331527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).