N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide

C30H26N2O5S — CID 177245879

IUPACN-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)NCCCNC(=O)C2=Cc3cc4ccccc4cc3S2(=O)=O)cc1
InChIInChI=1S/C30H26N2O5S/c1-37-26-10-5-4-9-25(26)20-11-13-21(14-12-20)29(33)31-15-6-16-32-30(34)28-19-24-17-22-7-2-3-8-23(22)18-27(24)38(28,35)36/h2-5,7-14,17-19H,6,15-16H2,1H3,(H,31,33)(H,32,34)
InChIKeyBWASBEXRDYDSIG-UHFFFAOYSA-N
MW526.61 g/mol
LogP4.58
Rot. Bonds8

About N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide

N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide (PubChem CID 177245879) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide
PubChem CID177245879
Molecular FormulaC30H26N2O5S
Molecular Weight526.61 g/mol
Exact Mass526.16
IUPAC NameN-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)NCCCNC(=O)C2=Cc3cc4ccccc4cc3S2(=O)=O)cc1
InChIInChI=1S/C30H26N2O5S/c1-37-26-10-5-4-9-25(26)20-11-13-21(14-12-20)29(33)31-15-6-16-32-30(34)28-19-24-17-22-7-2-3-8-23(22)18-27(24)38(28,35)36/h2-5,7-14,17-19H,6,15-16H2,1H3,(H,31,33)(H,32,34)
InChIKeyBWASBEXRDYDSIG-UHFFFAOYSA-N
XLogP4.58
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide
CID 177245862
N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
CID 177245778
4-methoxy-N-(4-methoxybutyl)-3-phenylbenzamide
CID 49326379
N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide
CID 110419530
N-[2-(2-methoxyphenyl)ethyl]-4-methylbenzamide
CID 8911194
1-[4-[4-(2-methoxyphenyl)phenyl]phenyl]ethanone
CID 23629162
4-fluoro-N-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 4976328
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111340707
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111340706
3-iodo-N-[3-[(3-iodo-4-methoxybenzoyl)amino]propyl]-4-methoxybenzamide
CID 4981153
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-methylphenyl)benzamide
CID 45484368

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide?
The IUPAC name of N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide (CID 177245879) is N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide is COc1ccccc1-c1ccc(C(=O)NCCCNC(=O)C2=Cc3cc4ccccc4cc3S2(=O)=O)cc1.
What is the InChIKey of N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide?
The InChIKey is BWASBEXRDYDSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-37-26-10-5-4-9-25(26)20-11-13-21(14-12-20)29(33)31-15-6-16-32-30(34)28-19-24-17-22-7-2-3-8-23(22)18-27(24)38(28,35)36/h2-5,7-14,17-19H,6,15-16H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide?
N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide has a molecular weight of 526.61 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide is sourced from PubChem (CID 177245879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).