5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide

C24H29N3O4S2 — CID 17246686

IUPAC5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)NCCN4CCOCC4)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H29N3O4S2/c1-18-3-5-19(6-4-18)17-27(33(2,29)30)21-7-8-22-20(15-21)16-23(32-22)24(28)25-9-10-26-11-13-31-14-12-26/h3-8,15-16H,9-14,17H2,1-2H3,(H,25,28)
InChIKeyNYHDUXMTQXSJPB-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.24
Rot. Bonds8

About 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide

5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 17246686) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
PubChem CID17246686
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)NCCN4CCOCC4)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H29N3O4S2/c1-18-3-5-19(6-4-18)17-27(33(2,29)30)21-7-8-22-20(15-21)16-23(32-22)24(28)25-9-10-26-11-13-31-14-12-26/h3-8,15-16H,9-14,17H2,1-2H3,(H,25,28)
InChIKeyNYHDUXMTQXSJPB-UHFFFAOYSA-N
XLogP3.24
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 17246595
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246611
N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246614
N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246628
N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246618
N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 17246660
N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727
5-[benzyl(methylsulfonyl)amino]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 50810462
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
CID 17246785
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246738
2-(3-methyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 6493657
4-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 803484

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide (CID 17246686) is 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide is Cc1ccc(CN(c2ccc3sc(C(=O)NCCN4CCOCC4)cc3c2)S(C)(=O)=O)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is NYHDUXMTQXSJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-18-3-5-19(6-4-18)17-27(33(2,29)30)21-7-8-22-20(15-21)16-23(32-22)24(28)25-9-10-26-11-13-31-14-12-26/h3-8,15-16H,9-14,17H2,1-2H3,(H,25,28).
What are the key properties of 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).