ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate

C31H32N2O3S — CID 67359317

IUPACethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate
SMILESCCOC(=O)[C@H](CCCc1ccccc1)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccc(C)cc21
InChIInChI=1S/C31H32N2O3S/c1-4-36-30(34)26(14-9-13-23-11-6-5-7-12-23)33-27-18-21(2)16-17-25(27)32(31(33)35)19-24-20-37-28-15-8-10-22(3)29(24)28/h5-8,10-12,15-18,20,26H,4,9,13-14,19H2,1-3H3/t26-/m0/s1
InChIKeyJZUDKCVTRRIOEJ-SANMLTNESA-N
MW512.68 g/mol
LogP6.81
Rot. Bonds9

About ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate

ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate (PubChem CID 67359317) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate
PubChem CID67359317
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Nameethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate
SMILESCCOC(=O)[C@H](CCCc1ccccc1)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccc(C)cc21
InChIInChI=1S/C31H32N2O3S/c1-4-36-30(34)26(14-9-13-23-11-6-5-7-12-23)33-27-18-21(2)16-17-25(27)32(31(33)35)19-24-20-37-28-15-8-10-22(3)29(24)28/h5-8,10-12,15-18,20,26H,4,9,13-14,19H2,1-3H3/t26-/m0/s1
InChIKeyJZUDKCVTRRIOEJ-SANMLTNESA-N
XLogP6.81
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate?
The IUPAC name of ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate (CID 67359317) is ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate?
The canonical SMILES for ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate is CCOC(=O)[C@H](CCCc1ccccc1)n1c(=O)n(Cc2csc3cccc(C)c23)c2ccc(C)cc21.
What is the InChIKey of ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate?
The InChIKey is JZUDKCVTRRIOEJ-SANMLTNESA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-4-36-30(34)26(14-9-13-23-11-6-5-7-12-23)33-27-18-21(2)16-17-25(27)32(31(33)35)19-24-20-37-28-15-8-10-22(3)29(24)28/h5-8,10-12,15-18,20,26H,4,9,13-14,19H2,1-3H3/t26-/m0/s1.
What are the key properties of ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate?
ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate has a molecular weight of 512.68 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[6-methyl-3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]-5-phenylpentanoate is sourced from PubChem (CID 67359317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).