N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide

C21H18N2O6S2 — CID 177245775

IUPACN-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCNC(=O)C1=Cc2ccccc2S1(=O)=O)C1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C21H18N2O6S2/c24-20(18-12-14-6-1-3-8-16(14)30(18,26)27)22-10-5-11-23-21(25)19-13-15-7-2-4-9-17(15)31(19,28)29/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,23,25)
InChIKeyPEUONRFKILJVQA-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.27
Rot. Bonds6

About N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide

N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide (PubChem CID 177245775) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
PubChem CID177245775
Molecular FormulaC21H18N2O6S2
Molecular Weight458.52 g/mol
Exact Mass458.06
IUPAC NameN-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCNC(=O)C1=Cc2ccccc2S1(=O)=O)C1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C21H18N2O6S2/c24-20(18-12-14-6-1-3-8-16(14)30(18,26)27)22-10-5-11-23-21(25)19-13-15-7-2-4-9-17(15)31(19,28)29/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,23,25)
InChIKeyPEUONRFKILJVQA-UHFFFAOYSA-N
XLogP1.27
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
CID 177245778
N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide
CID 177245879
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
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
2-acetyl-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429539
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168
O-[(1,1-dioxo-1-benzothiophen-2-yl)methyl]hydroxylamine
CID 117194302
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
CID 139952452
N-[3-(quinoline-2-carbonylamino)propyl]quinoline-2-carboxamide
CID 11603405
N-[5-[(2-sulfanylacetyl)amino]pentyl]benzamide
CID 11482903

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide (CID 177245775) is N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide is O=C(NCCCNC(=O)C1=Cc2ccccc2S1(=O)=O)C1=Cc2ccccc2S1(=O)=O.
What is the InChIKey of N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide?
The InChIKey is PEUONRFKILJVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c24-20(18-12-14-6-1-3-8-16(14)30(18,26)27)22-10-5-11-23-21(25)19-13-15-7-2-4-9-17(15)31(19,28)29/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,23,25).
What are the key properties of N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide?
N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 177245775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).