1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one

C28H22N4OS — CID 53383498

IUPAC1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one
SMILESO=c1c(-c2cccs2)nc2ccccc2n1C(CCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C28H22N4OS/c33-28-26(25-15-8-18-34-25)29-22-13-6-7-14-23(22)32(28)24(17-16-19-9-2-1-3-10-19)27-30-20-11-4-5-12-21(20)31-27/h1-15,18,24H,16-17H2,(H,30,31)
InChIKeySUYWKPAKJWOZOF-UHFFFAOYSA-N
MW462.58 g/mol
LogP6.22
Rot. Bonds6

About 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one

1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one (PubChem CID 53383498) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one.

Molecular Properties

Compound Name1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one
PubChem CID53383498
Molecular FormulaC28H22N4OS
Molecular Weight462.58 g/mol
Exact Mass462.15
IUPAC Name1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one
SMILESO=c1c(-c2cccs2)nc2ccccc2n1C(CCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C28H22N4OS/c33-28-26(25-15-8-18-34-25)29-22-13-6-7-14-23(22)32(28)24(17-16-19-9-2-1-3-10-19)27-30-20-11-4-5-12-21(20)31-27/h1-15,18,24H,16-17H2,(H,30,31)
InChIKeySUYWKPAKJWOZOF-UHFFFAOYSA-N
XLogP6.22
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one?
The IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one (CID 53383498) is 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one.
What is the SMILES notation for 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one?
The canonical SMILES for 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one is O=c1c(-c2cccs2)nc2ccccc2n1C(CCc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one?
The InChIKey is SUYWKPAKJWOZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4OS/c33-28-26(25-15-8-18-34-25)29-22-13-6-7-14-23(22)32(28)24(17-16-19-9-2-1-3-10-19)27-30-20-11-4-5-12-21(20)31-27/h1-15,18,24H,16-17H2,(H,30,31).
What are the key properties of 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one?
1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one has a molecular weight of 462.58 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-benzimidazol-2-yl)-3-phenylpropyl]-3-thiophen-2-ylquinoxalin-2-one is sourced from PubChem (CID 53383498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).