[6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride

C23H20Cl2N4O4S — CID 67044561

About [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride

[6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride (PubChem CID 67044561) has the molecular formula C23H20Cl2N4O4S and a molecular weight of 519.41 g/mol. Its IUPAC name is [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride.

Molecular Properties

• Compound Name: [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride
• PubChem CID: 67044561
• Molecular Formula: C23H20Cl2N4O4S
• Molecular Weight: 519.41 g/mol
• Exact Mass: 518.06
• IUPAC Name: [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride
• SMILES: CC(c1sccc1Cl)N1C(=O)c2ccccc2C1(O)c1ccc2nc(N(C)C(=O)O)[nH]c2c1.Cl
• InChI: InChI=1S/C23H19ClN4O4S.ClH/c1-12(19-16(24)9-10-33-19)28-20(29)14-5-3-4-6-15(14)23(28,32)13-7-8-17-18(11-13)26-21(25-17)27(2)22(30)31;/h3-12,32H,1-2H3,(H,25,26)(H,30,31);1H
• InChIKey: URJJBQNGMIAVCT-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 109.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride?

The IUPAC name of [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride (CID 67044561) is [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride.

What is the SMILES notation for [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride?

The canonical SMILES for [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride is CC(c1sccc1Cl)N1C(=O)c2ccccc2C1(O)c1ccc2nc(N(C)C(=O)O)[nH]c2c1.Cl.

What is the InChIKey of [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride?

The InChIKey is URJJBQNGMIAVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S.ClH/c1-12(19-16(24)9-10-33-19)28-20(29)14-5-3-4-6-15(14)23(28,32)13-7-8-17-18(11-13)26-21(25-17)27(2)22(30)31;/h3-12,32H,1-2H3,(H,25,26)(H,30,31);1H.

What are the key properties of [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride?

[6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride has a molecular weight of 519.41 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[1-(3-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]-methylcarbamic acid;hydrochloride is sourced from PubChem (CID 67044561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).