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

C25H21N3O4S2 — CID 100768305

IUPACN-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3cccc(C#N)c3)cc2c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H21N3O4S2/c1-3-28(34(30,31)22-10-8-21(32-2)9-11-22)20-7-12-23-18(14-20)15-24(33-23)25(29)27-19-6-4-5-17(13-19)16-26/h4-15H,3H2,1-2H3,(H,27,29)
InChIKeyBCGDGMZUGSDWSG-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.25
Rot. Bonds7

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

N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 100768305) has the molecular formula C25H21N3O4S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID100768305
Molecular FormulaC25H21N3O4S2
Molecular Weight491.59 g/mol
Exact Mass491.10
IUPAC NameN-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3cccc(C#N)c3)cc2c1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C25H21N3O4S2/c1-3-28(34(30,31)22-10-8-21(32-2)9-11-22)20-7-12-23-18(14-20)15-24(33-23)25(29)27-19-6-4-5-17(13-19)16-26/h4-15H,3H2,1-2H3,(H,27,29)
InChIKeyBCGDGMZUGSDWSG-UHFFFAOYSA-N
XLogP5.25
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[ethyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 50810536
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-(4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 100767829
N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767628
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246939
5-[ethyl-(4-methoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 94085229
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 50810583
N-[2-(cyclohexen-1-yl)ethyl]-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768491
methyl (2S)-4-[5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100768336

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (CID 100768305) is N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)Nc3cccc(C#N)c3)cc2c1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is BCGDGMZUGSDWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S2/c1-3-28(34(30,31)22-10-8-21(32-2)9-11-22)20-7-12-23-18(14-20)15-24(33-23)25(29)27-19-6-4-5-17(13-19)16-26/h4-15H,3H2,1-2H3,(H,27,29).
What are the key properties of N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 100768305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).