N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide

C25H21N3O3S2 — CID 100767549

IUPACN-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3cccc(C#N)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H21N3O3S2/c1-3-28(33(30,31)22-10-7-17(2)8-11-22)21-9-12-23-19(14-21)15-24(32-23)25(29)27-20-6-4-5-18(13-20)16-26/h4-15H,3H2,1-2H3,(H,27,29)
InChIKeyOYUYNZOVCKSIBL-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.55
Rot. Bonds6

About N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide

N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 100767549) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID100767549
Molecular FormulaC25H21N3O3S2
Molecular Weight475.60 g/mol
Exact Mass475.10
IUPAC NameN-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3cccc(C#N)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H21N3O3S2/c1-3-28(33(30,31)22-10-7-17(2)8-11-22)21-9-12-23-19(14-21)15-24(32-23)25(29)27-20-6-4-5-18(13-20)16-26/h4-15H,3H2,1-2H3,(H,27,29)
InChIKeyOYUYNZOVCKSIBL-UHFFFAOYSA-N
XLogP5.55
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768305
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 100767829
N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767628
N-(3-acetylphenyl)-5-[(4-bromophenyl)sulfonyl-ethylamino]-1-benzothiophene-2-carboxamide
CID 17246955
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
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
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
5-[ethyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 50810536
N-(3-cyanophenyl)-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 25497895
N-(2-ethylphenyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810758

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (CID 100767549) is N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)Nc3cccc(C#N)c3)cc2c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is OYUYNZOVCKSIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-3-28(33(30,31)22-10-7-17(2)8-11-22)21-9-12-23-19(14-21)15-24(32-23)25(29)27-20-6-4-5-18(13-20)16-26/h4-15H,3H2,1-2H3,(H,27,29).
What are the key properties of N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 100767549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).