6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide

C25H23N3O4S — CID 15604667

IUPAC6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)C(NCc2ccccc2)c2ccc3cc(C(=O)NO)sc3c2)cc1
InChIInChI=1S/C25H23N3O4S/c1-32-20-11-9-19(10-12-20)27-25(30)23(26-15-16-5-3-2-4-6-16)18-8-7-17-13-22(24(29)28-31)33-21(17)14-18/h2-14,23,26,31H,15H2,1H3,(H,27,30)(H,28,29)
InChIKeySJVVZWTVADHUAY-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.50
Rot. Bonds8

About 6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide

6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide (PubChem CID 15604667) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide
PubChem CID15604667
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)C(NCc2ccccc2)c2ccc3cc(C(=O)NO)sc3c2)cc1
InChIInChI=1S/C25H23N3O4S/c1-32-20-11-9-19(10-12-20)27-25(30)23(26-15-16-5-3-2-4-6-16)18-8-7-17-13-22(24(29)28-31)33-21(17)14-18/h2-14,23,26,31H,15H2,1H3,(H,27,30)(H,28,29)
InChIKeySJVVZWTVADHUAY-UHFFFAOYSA-N
XLogP4.50
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 9888555
6-ethynyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44419056
Flaviviruses-IN-2
CID 3378615
N-hydroxy-6-(2-(4-methoxyphenyl)acetamido)benzo[b]thiophene-2-carboxamide
CID 11164133
N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-1-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960167
N-(2-aminophenyl)-6-[1-(cyclohexylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960169
N-(2-aminophenyl)-6-[2-(4-methoxyanilino)-2-oxo-1-(2-phenylethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 11960170
N-(2-aminophenyl)-6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 11960260
N-hydroxy-6-[[2-(2-methoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxamide
CID 58968983
N-(4-methoxyphenyl)-2-(4-methylphenyl)-2-[(thiophen-2-ylacetyl)amino]acetamide
CID 4272876
N-{2-[(4-methoxyphenyl)amino]-1-(4-methylphenyl)-2-oxoethyl}-N-methyl-2-(thiophen-2-yl)acetamide
CID 4661529
N-[2-(4-methoxyanilino)-2-oxoethyl]-N,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 17513506

Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide (CID 15604667) is 6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)C(NCc2ccccc2)c2ccc3cc(C(=O)NO)sc3c2)cc1.
What is the InChIKey of 6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide?
The InChIKey is SJVVZWTVADHUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-32-20-11-9-19(10-12-20)27-25(30)23(26-15-16-5-3-2-4-6-16)18-8-7-17-13-22(24(29)28-31)33-21(17)14-18/h2-14,23,26,31H,15H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide?
6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzylamino)-2-(4-methoxyanilino)-2-oxoethyl]-N-hydroxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 15604667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).