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

C29H26N8O3S — CID 25169253

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ncc(N)cn3)s1)n2CCC(N)=O
InChIInChI=1S/C29H26N8O3S/c1-36(28(40)18-5-3-2-4-6-18)20-7-10-23-22(15-20)34-29(37(23)14-13-25(31)38)35-27(39)24-11-8-21(41-24)9-12-26-32-16-19(30)17-33-26/h2-12,15-17H,13-14,30H2,1H3,(H2,31,38)(H,34,35,39)/b12-9+
InChIKeyPGENIWTWTKBDBN-FMIVXFBMSA-N
MW566.65 g/mol
LogP4.04
Rot. Bonds9

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

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide (PubChem CID 25169253) has the molecular formula C29H26N8O3S and a molecular weight of 566.65 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide
PubChem CID25169253
Molecular FormulaC29H26N8O3S
Molecular Weight566.65 g/mol
Exact Mass566.18
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ncc(N)cn3)s1)n2CCC(N)=O
InChIInChI=1S/C29H26N8O3S/c1-36(28(40)18-5-3-2-4-6-18)20-7-10-23-22(15-20)34-29(37(23)14-13-25(31)38)35-27(39)24-11-8-21(41-24)9-12-26-32-16-19(30)17-33-26/h2-12,15-17H,13-14,30H2,1H3,(H2,31,38)(H,34,35,39)/b12-9+
InChIKeyPGENIWTWTKBDBN-FMIVXFBMSA-N
XLogP4.04
TPSA162.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide (CID 25169253) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(5-aminopyrimidin-2-yl)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-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3ncc(N)cn3)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-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide?
The InChIKey is PGENIWTWTKBDBN-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H26N8O3S/c1-36(28(40)18-5-3-2-4-6-18)20-7-10-23-22(15-20)34-29(37(23)14-13-25(31)38)35-27(39)24-11-8-21(41-24)9-12-26-32-16-19(30)17-33-26/h2-12,15-17H,13-14,30H2,1H3,(H2,31,38)(H,34,35,39)/b12-9+.
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-[(E)-2-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide has a molecular weight of 566.65 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(5-aminopyrimidin-2-yl)ethenyl]thiophene-2-carboxamide is sourced from PubChem (CID 25169253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).