2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H17IN2OS — CID 82689733

IUPAC2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ncccc1CNC1CCCc2sc(I)cc21
InChIInChI=1S/C15H17IN2OS/c1-19-15-10(4-3-7-17-15)9-18-12-5-2-6-13-11(12)8-14(16)20-13/h3-4,7-8,12,18H,2,5-6,9H2,1H3
InChIKeyNLJIHNLLUFDDMY-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.92
Rot. Bonds4

About 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689733) has the molecular formula C15H17IN2OS and a molecular weight of 400.29 g/mol. Its IUPAC name is 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689733
Molecular FormulaC15H17IN2OS
Molecular Weight400.29 g/mol
Exact Mass400.01
IUPAC Name2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ncccc1CNC1CCCc2sc(I)cc21
InChIInChI=1S/C15H17IN2OS/c1-19-15-10(4-3-7-17-15)9-18-12-5-2-6-13-11(12)8-14(16)20-13/h3-4,7-8,12,18H,2,5-6,9H2,1H3
InChIKeyNLJIHNLLUFDDMY-UHFFFAOYSA-N
XLogP3.92
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2-methoxypyridin-3-amine
CID 82690370
2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
CID 114331527
2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106259645
N-[(2-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 60857681
N-[(2-methoxy-3-pyridinyl)methyl]cyclopropanamine
CID 62292464
N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106899394
N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686530
N-[(2-methoxy-3-pyridinyl)methyl]thian-3-amine
CID 62870914
2-iodo-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689840
N-[(2-methoxy-3-pyridinyl)methyl]-4-methylcyclohexan-1-amine
CID 54926984
N-[(2-methoxy-3-pyridinyl)methyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 60859150

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689733) is 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1ncccc1CNC1CCCc2sc(I)cc21.
What is the InChIKey of 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is NLJIHNLLUFDDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2OS/c1-19-15-10(4-3-7-17-15)9-18-12-5-2-6-13-11(12)8-14(16)20-13/h3-4,7-8,12,18H,2,5-6,9H2,1H3.
What are the key properties of 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 400.29 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).