3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide

C27H22N4O2S — CID 44523947

IUPAC3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)ccc1C
InChIInChI=1S/C27H22N4O2S/c1-16-10-11-19(13-24(16)28-17(2)32)27(33)29-21-7-5-6-18(12-21)20-14-25(34-15-20)26-30-22-8-3-4-9-23(22)31-26/h3-15H,1-2H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyDDZIARQGEBMZKE-UHFFFAOYSA-N
MW466.57 g/mol
LogP6.48
Rot. Bonds5

About 3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide

3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide (PubChem CID 44523947) has the molecular formula C27H22N4O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide
PubChem CID44523947
Molecular FormulaC27H22N4O2S
Molecular Weight466.57 g/mol
Exact Mass466.15
IUPAC Name3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide
SMILESCC(=O)Nc1cc(C(=O)Nc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)ccc1C
InChIInChI=1S/C27H22N4O2S/c1-16-10-11-19(13-24(16)28-17(2)32)27(33)29-21-7-5-6-18(12-21)20-14-25(34-15-20)26-30-22-8-3-4-9-23(22)31-26/h3-15H,1-2H3,(H,28,32)(H,29,33)(H,30,31)
InChIKeyDDZIARQGEBMZKE-UHFFFAOYSA-N
XLogP6.48
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide?
The IUPAC name of 3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide (CID 44523947) is 3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide?
The canonical SMILES for 3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide is CC(=O)Nc1cc(C(=O)Nc2cccc(-c3csc(-c4nc5ccccc5[nH]4)c3)c2)ccc1C.
What is the InChIKey of 3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide?
The InChIKey is DDZIARQGEBMZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2S/c1-16-10-11-19(13-24(16)28-17(2)32)27(33)29-21-7-5-6-18(12-21)20-14-25(34-15-20)26-30-22-8-3-4-9-23(22)31-26/h3-15H,1-2H3,(H,28,32)(H,29,33)(H,30,31).
What are the key properties of 3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide?
3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide has a molecular weight of 466.57 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 44523947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).