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

C23H19ClN4O4S — CID 11598213

IUPACmethyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3ccc(Cl)s3)cc2[nH]1
InChIInChI=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)
InChIKeyHDULWBMCLUYOFR-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.87
Rot. Bonds4

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 Namemethyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11598213
Molecular FormulaC23H19ClN4O4S
Molecular Weight482.95 g/mol
Exact Mass482.08
IUPAC Namemethyl N-[6-[2-[1-(5-chlorothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3ccc(Cl)s3)cc2[nH]1
InChIInChI=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)
InChIKeyHDULWBMCLUYOFR-UHFFFAOYSA-N
XLogP4.87
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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).