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

C23H19BrN4O4S — CID 11533807

IUPACmethyl N-[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3cc(Br)cs3)cc2[nH]1
InChIInChI=1S/C23H19BrN4O4S/c1-12(19-10-14(24)11-33-19)28-20(29)15-5-3-4-6-16(15)23(28,31)13-7-8-17-18(9-13)26-21(25-17)27-22(30)32-2/h3-12,31H,1-2H3,(H2,25,26,27,30)
InChIKeyPLDROWPIPNAQSH-UHFFFAOYSA-N
MW527.40 g/mol
LogP4.98
Rot. Bonds4

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

methyl N-[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11533807) has the molecular formula C23H19BrN4O4S and a molecular weight of 527.40 g/mol. Its IUPAC name is methyl N-[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11533807
Molecular FormulaC23H19BrN4O4S
Molecular Weight527.40 g/mol
Exact Mass526.03
IUPAC Namemethyl N-[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3cc(Br)cs3)cc2[nH]1
InChIInChI=1S/C23H19BrN4O4S/c1-12(19-10-14(24)11-33-19)28-20(29)15-5-3-4-6-16(15)23(28,31)13-7-8-17-18(9-13)26-21(25-17)27-22(30)32-2/h3-12,31H,1-2H3,(H2,25,26,27,30)
InChIKeyPLDROWPIPNAQSH-UHFFFAOYSA-N
XLogP4.98
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.40
LogP ≤ 54.98
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-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11533807) is methyl N-[6-[2-[1-(4-bromothiophen-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-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3C(C)c3cc(Br)cs3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is PLDROWPIPNAQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O4S/c1-12(19-10-14(24)11-33-19)28-20(29)15-5-3-4-6-16(15)23(28,31)13-7-8-17-18(9-13)26-21(25-17)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-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[2-[1-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 527.40 g/mol, XLogP of 4.98, 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-(4-bromothiophen-2-yl)ethyl]-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11533807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).