5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide

C24H21IN2O3S2 — CID 100767829

IUPAC5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3ccc(I)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21IN2O3S2/c1-3-27(32(29,30)21-11-4-16(2)5-12-21)20-10-13-22-17(14-20)15-23(31-22)24(28)26-19-8-6-18(25)7-9-19/h4-15H,3H2,1-2H3,(H,26,28)
InChIKeyQCQACAIJPALXBJ-UHFFFAOYSA-N
MW576.48 g/mol
LogP6.28
Rot. Bonds6

About 5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide

5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide (PubChem CID 100767829) has the molecular formula C24H21IN2O3S2 and a molecular weight of 576.48 g/mol. Its IUPAC name is 5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
PubChem CID100767829
Molecular FormulaC24H21IN2O3S2
Molecular Weight576.48 g/mol
Exact Mass576.00
IUPAC Name5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3ccc(I)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21IN2O3S2/c1-3-27(32(29,30)21-11-4-16(2)5-12-21)20-10-13-22-17(14-20)15-23(31-22)24(28)26-19-8-6-18(25)7-9-19/h4-15H,3H2,1-2H3,(H,26,28)
InChIKeyQCQACAIJPALXBJ-UHFFFAOYSA-N
XLogP6.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.48
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767628
N-(3-chloro-4-methoxyphenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767947
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 50810583
N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767549
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246939
N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768168
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
CID 17246955
N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768305
N-(2-ethylphenyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810758
N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246628

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide (CID 100767829) is 5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)Nc3ccc(I)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is QCQACAIJPALXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN2O3S2/c1-3-27(32(29,30)21-11-4-16(2)5-12-21)20-10-13-22-17(14-20)15-23(31-22)24(28)26-19-8-6-18(25)7-9-19/h4-15H,3H2,1-2H3,(H,26,28).
What are the key properties of 5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide?
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 576.48 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 100767829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).