[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C22H17BrN4O4S — CID 67162716

IUPAC[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCC(c1cc(Br)cs1)N1C(=O)c2ccccc2C1(O)c1ccc2nc(NC(=O)O)[nH]c2c1
InChIInChI=1S/C22H17BrN4O4S/c1-11(18-9-13(23)10-32-18)27-19(28)14-4-2-3-5-15(14)22(27,31)12-6-7-16-17(8-12)25-20(24-16)26-21(29)30/h2-11,31H,1H3,(H,29,30)(H2,24,25,26)
InChIKeyBJEGGHWGULOJTK-UHFFFAOYSA-N
MW513.37 g/mol
LogP4.89
Rot. Bonds4

About [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67162716) has the molecular formula C22H17BrN4O4S and a molecular weight of 513.37 g/mol. Its IUPAC name is [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID67162716
Molecular FormulaC22H17BrN4O4S
Molecular Weight513.37 g/mol
Exact Mass512.02
IUPAC Name[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCC(c1cc(Br)cs1)N1C(=O)c2ccccc2C1(O)c1ccc2nc(NC(=O)O)[nH]c2c1
InChIInChI=1S/C22H17BrN4O4S/c1-11(18-9-13(23)10-32-18)27-19(28)14-4-2-3-5-15(14)22(27,31)12-6-7-16-17(8-12)25-20(24-16)26-21(29)30/h2-11,31H,1H3,(H,29,30)(H2,24,25,26)
InChIKeyBJEGGHWGULOJTK-UHFFFAOYSA-N
XLogP4.89
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 67162716) is [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is CC(c1cc(Br)cs1)N1C(=O)c2ccccc2C1(O)c1ccc2nc(NC(=O)O)[nH]c2c1.
What is the InChIKey of [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is BJEGGHWGULOJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O4S/c1-11(18-9-13(23)10-32-18)27-19(28)14-4-2-3-5-15(14)22(27,31)12-6-7-16-17(8-12)25-20(24-16)26-21(29)30/h2-11,31H,1H3,(H,29,30)(H2,24,25,26).
What are the key properties of [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 513.37 g/mol, XLogP of 4.89, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 67162716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).