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

C31H26N6O5S — CID 25190561

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc([N+](=O)[O-])c3)s1)n2CCC(N)=O
InChIInChI=1S/C31H26N6O5S/c1-35(30(40)21-7-3-2-4-8-21)22-11-14-26-25(19-22)33-31(36(26)17-16-28(32)38)34-29(39)27-15-13-24(43-27)12-10-20-6-5-9-23(18-20)37(41)42/h2-15,18-19H,16-17H2,1H3,(H2,32,38)(H,33,34,39)/b12-10+
InChIKeyAKGWEJVJZZONQM-ZRDIBKRKSA-N
MW594.65 g/mol
LogP5.58
Rot. Bonds10

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide (PubChem CID 25190561) has the molecular formula C31H26N6O5S and a molecular weight of 594.65 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide
PubChem CID25190561
Molecular FormulaC31H26N6O5S
Molecular Weight594.65 g/mol
Exact Mass594.17
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc([N+](=O)[O-])c3)s1)n2CCC(N)=O
InChIInChI=1S/C31H26N6O5S/c1-35(30(40)21-7-3-2-4-8-21)22-11-14-26-25(19-22)33-31(36(26)17-16-28(32)38)34-29(39)27-15-13-24(43-27)12-10-20-6-5-9-23(18-20)37(41)42/h2-15,18-19H,16-17H2,1H3,(H2,32,38)(H,33,34,39)/b12-10+
InChIKeyAKGWEJVJZZONQM-ZRDIBKRKSA-N
XLogP5.58
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide (CID 25190561) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-nitrophenyl)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-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc([N+](=O)[O-])c3)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-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide?
The InChIKey is AKGWEJVJZZONQM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C31H26N6O5S/c1-35(30(40)21-7-3-2-4-8-21)22-11-14-26-25(19-22)33-31(36(26)17-16-28(32)38)34-29(39)27-15-13-24(43-27)12-10-20-6-5-9-23(18-20)37(41)42/h2-15,18-19H,16-17H2,1H3,(H2,32,38)(H,33,34,39)/b12-10+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide has a molecular weight of 594.65 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-nitrophenyl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25190561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).