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

C28H25N3O3S2 — CID 100767628

IUPACN-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H25N3O3S2/c1-3-31(36(33,34)24-11-4-19(2)5-12-24)23-10-13-25-20(16-23)17-26(35-25)27(32)30-22-8-6-21(7-9-22)28(18-29)14-15-28/h4-13,16-17H,3,14-15H2,1-2H3,(H,30,32)
InChIKeyBPJBDMNVMIBFLJ-UHFFFAOYSA-N
MW515.66 g/mol
LogP6.23
Rot. Bonds7

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

N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 100767628) has the molecular formula C28H25N3O3S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID100767628
Molecular FormulaC28H25N3O3S2
Molecular Weight515.66 g/mol
Exact Mass515.13
IUPAC NameN-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCCN(c1ccc2sc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H25N3O3S2/c1-3-31(36(33,34)24-11-4-19(2)5-12-24)23-10-13-25-20(16-23)17-26(35-25)27(32)30-22-8-6-21(7-9-22)28(18-29)14-15-28/h4-13,16-17H,3,14-15H2,1-2H3,(H,30,32)
InChIKeyBPJBDMNVMIBFLJ-UHFFFAOYSA-N
XLogP6.23
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 100767829
N-(3-cyanophenyl)-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100767549
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-(4-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246944
N-cyclooctyl-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768168
N-(3-cyanophenyl)-5-[ethyl-(4-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 100768305
5-[(4-bromophenyl)sulfonyl-ethylamino]-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246939
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-ethyl-4-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzothiophen-5-yl]benzenesulfonamide
CID 100768024
N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246628

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide (CID 100767628) is N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is CCN(c1ccc2sc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is BPJBDMNVMIBFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S2/c1-3-31(36(33,34)24-11-4-19(2)5-12-24)23-10-13-25-20(16-23)17-26(35-25)27(32)30-22-8-6-21(7-9-22)28(18-29)14-15-28/h4-13,16-17H,3,14-15H2,1-2H3,(H,30,32).
What are the key properties of N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide?
N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyanocyclopropyl)phenyl]-5-[ethyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 100767628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).