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

C13H18INOS2 — CID 113479751

IUPAC2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=S1CCC(NC2CCCc3sc(I)cc32)CC1
InChIInChI=1S/C13H18INOS2/c14-13-8-10-11(2-1-3-12(10)17-13)15-9-4-6-18(16)7-5-9/h8-9,11,15H,1-7H2
InChIKeyVAJVMGCRQMINKG-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.23
Rot. Bonds2

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

2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 113479751) has the molecular formula C13H18INOS2 and a molecular weight of 395.33 g/mol. Its IUPAC name is 2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID113479751
Molecular FormulaC13H18INOS2
Molecular Weight395.33 g/mol
Exact Mass394.99
IUPAC Name2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESO=S1CCC(NC2CCCc3sc(I)cc32)CC1
InChIInChI=1S/C13H18INOS2/c14-13-8-10-11(2-1-3-12(10)17-13)15-9-4-6-18(16)7-5-9/h8-9,11,15H,1-7H2
InChIKeyVAJVMGCRQMINKG-UHFFFAOYSA-N
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-iodo-N-(1-oxothian-4-yl)-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

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 113479751) is 2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is O=S1CCC(NC2CCCc3sc(I)cc32)CC1.
What is the InChIKey of 2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is VAJVMGCRQMINKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INOS2/c14-13-8-10-11(2-1-3-12(10)17-13)15-9-4-6-18(16)7-5-9/h8-9,11,15H,1-7H2.
What are the key properties of 2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 395.33 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(1-oxothian-4-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 113479751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).