N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide

C31H28N6O3S — CID 25190558

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccccc3N)s1)n2CCC(N)=O
InChIInChI=1S/C31H28N6O3S/c1-36(30(40)21-8-3-2-4-9-21)22-12-15-26-25(19-22)34-31(37(26)18-17-28(33)38)35-29(39)27-16-14-23(41-27)13-11-20-7-5-6-10-24(20)32/h2-16,19H,17-18,32H2,1H3,(H2,33,38)(H,34,35,39)/b13-11+
InChIKeyGGBDCAWRVMVBPG-ACCUITESSA-N
MW564.67 g/mol
LogP5.25
Rot. Bonds9

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide (PubChem CID 25190558) has the molecular formula C31H28N6O3S and a molecular weight of 564.67 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide
PubChem CID25190558
Molecular FormulaC31H28N6O3S
Molecular Weight564.67 g/mol
Exact Mass564.19
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccccc3N)s1)n2CCC(N)=O
InChIInChI=1S/C31H28N6O3S/c1-36(30(40)21-8-3-2-4-9-21)22-12-15-26-25(19-22)34-31(37(26)18-17-28(33)38)35-29(39)27-16-14-23(41-27)13-11-20-7-5-6-10-24(20)32/h2-16,19H,17-18,32H2,1H3,(H2,33,38)(H,34,35,39)/b13-11+
InChIKeyGGBDCAWRVMVBPG-ACCUITESSA-N
XLogP5.25
TPSA136.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide (CID 25190558) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ccccc3N)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide?
The InChIKey is GGBDCAWRVMVBPG-ACCUITESSA-N. The full InChI is InChI=1S/C31H28N6O3S/c1-36(30(40)21-8-3-2-4-9-21)22-12-15-26-25(19-22)34-31(37(26)18-17-28(33)38)35-29(39)27-16-14-23(41-27)13-11-20-7-5-6-10-24(20)32/h2-16,19H,17-18,32H2,1H3,(H2,33,38)(H,34,35,39)/b13-11+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide has a molecular weight of 564.67 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(2-aminophenyl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).