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

C22H18N4O4S — CID 11495760

IUPACmethyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccsc3)cc2[nH]1
InChIInChI=1S/C22H18N4O4S/c1-30-21(28)25-20-23-17-7-6-14(10-18(17)24-20)22(29)16-5-3-2-4-15(16)19(27)26(22)11-13-8-9-31-12-13/h2-10,12,29H,11H2,1H3,(H2,23,24,25,28)
InChIKeyLNLFKGDYGMJJPB-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.65
Rot. Bonds4

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

methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11495760) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11495760
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Namemethyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccsc3)cc2[nH]1
InChIInChI=1S/C22H18N4O4S/c1-30-21(28)25-20-23-17-7-6-14(10-18(17)24-20)22(29)16-5-3-2-4-15(16)19(27)26(22)11-13-8-9-31-12-13/h2-10,12,29H,11H2,1H3,(H2,23,24,25,28)
InChIKeyLNLFKGDYGMJJPB-UHFFFAOYSA-N
XLogP3.65
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.65
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-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11495760) is methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccsc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is LNLFKGDYGMJJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-30-21(28)25-20-23-17-7-6-14(10-18(17)24-20)22(29)16-5-3-2-4-15(16)19(27)26(22)11-13-8-9-31-12-13/h2-10,12,29H,11H2,1H3,(H2,23,24,25,28).
What are the key properties of methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-3-oxo-2-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 434.48 g/mol, XLogP of 3.65, 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-(thiophen-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11495760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).