methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C24H22N4O4S — CID 11532746

IUPACmethyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3cc(C)cs3)cc2[nH]1
InChIInChI=1S/C24H22N4O4S/c1-13-10-20(33-12-13)14(2)28-21(29)16-6-4-5-7-17(16)24(28,31)15-8-9-18-19(11-15)26-22(25-18)27-23(30)32-3/h4-12,14,31H,1-3H3,(H2,25,26,27,30)
InChIKeyOZMQYKFWCDLGFN-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.52
Rot. Bonds4

About methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11532746) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11532746
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Namemethyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3cc(C)cs3)cc2[nH]1
InChIInChI=1S/C24H22N4O4S/c1-13-10-20(33-12-13)14(2)28-21(29)16-6-4-5-7-17(16)24(28,31)15-8-9-18-19(11-15)26-22(25-18)27-23(30)32-3/h4-12,14,31H,1-3H3,(H2,25,26,27,30)
InChIKeyOZMQYKFWCDLGFN-UHFFFAOYSA-N
XLogP4.52
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.52
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-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11532746) is methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3cc(C)cs3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is OZMQYKFWCDLGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-13-10-20(33-12-13)14(2)28-21(29)16-6-4-5-7-17(16)24(28,31)15-8-9-18-19(11-15)26-22(25-18)27-23(30)32-3/h4-12,14,31H,1-3H3,(H2,25,26,27,30).
What are the key properties of methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 462.53 g/mol, XLogP of 4.52, 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-2-[1-(4-methylthiophen-2-yl)ethyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11532746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).