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

C15H15IN2OS — CID 82687025

IUPAC4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide
SMILESNC(=O)c1ccc(NC2CCCc3sc(I)cc32)cc1
InChIInChI=1S/C15H15IN2OS/c16-14-8-11-12(2-1-3-13(11)20-14)18-10-6-4-9(5-7-10)15(17)19/h4-8,12,18H,1-3H2,(H2,17,19)
InChIKeyZHSTYLFCYHZNPN-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.94
Rot. Bonds3

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

4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide (PubChem CID 82687025) has the molecular formula C15H15IN2OS and a molecular weight of 398.27 g/mol. Its IUPAC name is 4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide
PubChem CID82687025
Molecular FormulaC15H15IN2OS
Molecular Weight398.27 g/mol
Exact Mass397.99
IUPAC Name4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide
SMILESNC(=O)c1ccc(NC2CCCc3sc(I)cc32)cc1
InChIInChI=1S/C15H15IN2OS/c16-14-8-11-12(2-1-3-13(11)20-14)18-10-6-4-9(5-7-10)15(17)19/h4-8,12,18H,1-3H2,(H2,17,19)
InChIKeyZHSTYLFCYHZNPN-UHFFFAOYSA-N
XLogP3.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.94
H-Bond Donors ≤ 52
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 4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide?
The IUPAC name of 4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide (CID 82687025) is 4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide.
What is the SMILES notation for 4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide?
The canonical SMILES for 4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide is NC(=O)c1ccc(NC2CCCc3sc(I)cc32)cc1.
What is the InChIKey of 4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide?
The InChIKey is ZHSTYLFCYHZNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2OS/c16-14-8-11-12(2-1-3-13(11)20-14)18-10-6-4-9(5-7-10)15(17)19/h4-8,12,18H,1-3H2,(H2,17,19).
What are the key properties of 4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide?
4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide has a molecular weight of 398.27 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzamide is sourced from PubChem (CID 82687025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).