methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C23H19ClN4O4S — CID 11598213

About methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11598213) has the molecular formula C23H19ClN4O4S and a molecular weight of 482.95 g/mol. Its IUPAC name is methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 11598213
• Molecular Formula: C23H19ClN4O4S
• Molecular Weight: 482.95 g/mol
• Exact Mass: 482.08
• IUPAC Name: methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3ccc(Cl)s3)cc2[nH]1
• InChI: InChI=1S/C23H19ClN4O4S/c1-12(18-9-10-19(24)33-18)28-20(29)14-5-3-4-6-15(14)23(28,31)13-7-8-16-17(11-13)26-21(25-16)27-22(30)32-2/h3-12,31H,1-2H3,(H2,25,26,27,30)
• InChIKey: HDULWBMCLUYOFR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.95
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11598213) is methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3ccc(Cl)s3)cc2[nH]1.

What is the InChIKey of methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?

The InChIKey is HDULWBMCLUYOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S/c1-12(18-9-10-19(24)33-18)28-20(29)14-5-3-4-6-15(14)23(28,31)13-7-8-16-17(11-13)26-21(25-16)27-22(30)32-2/h3-12,31H,1-2H3,(H2,25,26,27,30).

What are the key properties of methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?

methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 482.95 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11598213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).