N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide

C26H24N2O3S — CID 171127195

IUPACN-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)NCCCNC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C26H24N2O3S/c1-31-22-9-4-3-8-21(22)18-11-13-19(14-12-18)25(29)27-15-6-16-28-26(30)24-17-20-7-2-5-10-23(20)32-24/h2-5,7-14,17H,6,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyXDOBITABCNVLRT-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.13
Rot. Bonds8

About N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide

N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide (PubChem CID 171127195) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide
PubChem CID171127195
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC NameN-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)NCCCNC(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C26H24N2O3S/c1-31-22-9-4-3-8-21(22)18-11-13-19(14-12-18)25(29)27-15-6-16-28-26(30)24-17-20-7-2-5-10-23(20)32-24/h2-5,7-14,17H,6,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyXDOBITABCNVLRT-UHFFFAOYSA-N
XLogP5.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide (CID 171127195) is N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide is COc1ccccc1-c1ccc(C(=O)NCCCNC(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XDOBITABCNVLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-31-22-9-4-3-8-21(22)18-11-13-19(14-12-18)25(29)27-15-6-16-28-26(30)24-17-20-7-2-5-10-23(20)32-24/h2-5,7-14,17H,6,15-16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide?
N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 171127195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).