ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate

C31H29N5O4S — CID 70074932

IUPACethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2[nH]c(CCc3ccc(C#N)cc3)nc2c1CC)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C31H29N5O4S/c1-3-24-26(16-15-25-31(24)35-28(34-25)17-14-21-10-12-22(19-32)13-11-21)36(20-29(37)40-4-2)41(38,39)27-9-5-7-23-8-6-18-33-30(23)27/h5-13,15-16,18H,3-4,14,17,20H2,1-2H3,(H,34,35)
InChIKeyMYGLCAYGJZFVEW-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.09
Rot. Bonds10

About ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate

ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate (PubChem CID 70074932) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
PubChem CID70074932
Molecular FormulaC31H29N5O4S
Molecular Weight567.67 g/mol
Exact Mass567.19
IUPAC Nameethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
SMILESCCOC(=O)CN(c1ccc2[nH]c(CCc3ccc(C#N)cc3)nc2c1CC)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C31H29N5O4S/c1-3-24-26(16-15-25-31(24)35-28(34-25)17-14-21-10-12-22(19-32)13-11-21)36(20-29(37)40-4-2)41(38,39)27-9-5-7-23-8-6-18-33-30(23)27/h5-13,15-16,18H,3-4,14,17,20H2,1-2H3,(H,34,35)
InChIKeyMYGLCAYGJZFVEW-UHFFFAOYSA-N
XLogP5.09
TPSA129.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The IUPAC name of ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate (CID 70074932) is ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate is CCOC(=O)CN(c1ccc2[nH]c(CCc3ccc(C#N)cc3)nc2c1CC)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
The InChIKey is MYGLCAYGJZFVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S/c1-3-24-26(16-15-25-31(24)35-28(34-25)17-14-21-10-12-22(19-32)13-11-21)36(20-29(37)40-4-2)41(38,39)27-9-5-7-23-8-6-18-33-30(23)27/h5-13,15-16,18H,3-4,14,17,20H2,1-2H3,(H,34,35).
What are the key properties of ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate?
ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate has a molecular weight of 567.67 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-(4-cyanophenyl)ethyl]-4-ethyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate is sourced from PubChem (CID 70074932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).