methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C23H20N4O4S — CID 11518006

IUPACmethyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3cccs3)cc2[nH]1
InChIInChI=1S/C23H20N4O4S/c1-13(19-8-5-11-32-19)27-20(28)15-6-3-4-7-16(15)23(27,30)14-9-10-17-18(12-14)25-21(24-17)26-22(29)31-2/h3-13,30H,1-2H3,(H2,24,25,26,29)
InChIKeyAUTQKFNVILZQFN-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.21
Rot. Bonds4

About methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11518006) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11518006
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Namemethyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3cccs3)cc2[nH]1
InChIInChI=1S/C23H20N4O4S/c1-13(19-8-5-11-32-19)27-20(28)15-6-3-4-7-16(15)23(27,30)14-9-10-17-18(12-14)25-21(24-17)26-22(29)31-2/h3-13,30H,1-2H3,(H2,24,25,26,29)
InChIKeyAUTQKFNVILZQFN-UHFFFAOYSA-N
XLogP4.21
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11518006) is methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3cccs3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is AUTQKFNVILZQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-13(19-8-5-11-32-19)27-20(28)15-6-3-4-7-16(15)23(27,30)14-9-10-17-18(12-14)25-21(24-17)26-22(29)31-2/h3-13,30H,1-2H3,(H2,24,25,26,29).
What are the key properties of methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 448.50 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[1-hydroxy-3-oxo-2-(1-thiophen-2-ylethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11518006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).