3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide

C15H10BrIN2OS — CID 114907731

IUPAC3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2I)sc2cc(Br)ccc12
InChIInChI=1S/C15H10BrIN2OS/c16-8-5-6-9-12(7-8)21-14(13(9)18)15(20)19-11-4-2-1-3-10(11)17/h1-7H,18H2,(H,19,20)
InChIKeyJQCVHZUUNNXNTR-UHFFFAOYSA-N
MW473.13 g/mol
LogP5.10
Rot. Bonds2

About 3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 114907731) has the molecular formula C15H10BrIN2OS and a molecular weight of 473.13 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide
PubChem CID114907731
Molecular FormulaC15H10BrIN2OS
Molecular Weight473.13 g/mol
Exact Mass471.87
IUPAC Name3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)Nc2ccccc2I)sc2cc(Br)ccc12
InChIInChI=1S/C15H10BrIN2OS/c16-8-5-6-9-12(7-8)21-14(13(9)18)15(20)19-11-4-2-1-3-10(11)17/h1-7H,18H2,(H,19,20)
InChIKeyJQCVHZUUNNXNTR-UHFFFAOYSA-N
XLogP5.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.13
LogP ≤ 55.10
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 3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide (CID 114907731) is 3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide is Nc1c(C(=O)Nc2ccccc2I)sc2cc(Br)ccc12.
What is the InChIKey of 3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JQCVHZUUNNXNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrIN2OS/c16-8-5-6-9-12(7-8)21-14(13(9)18)15(20)19-11-4-2-1-3-10(11)17/h1-7H,18H2,(H,19,20).
What are the key properties of 3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 473.13 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-(2-iodophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114907731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).