ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate

C23H26N6O3S — CID 1171162

IUPACethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C23H26N6O3S/c1-4-32-21(30)14-29-20(25-26-27-29)13-28(12-19-6-5-7-33-19)11-18-10-17-9-15(2)8-16(3)22(17)24-23(18)31/h5-10H,4,11-14H2,1-3H3,(H,24,31)
InChIKeyCXFYOHBJJIJRSE-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.96
Rot. Bonds9

About ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate (PubChem CID 1171162) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate
PubChem CID1171162
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Nameethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C23H26N6O3S/c1-4-32-21(30)14-29-20(25-26-27-29)13-28(12-19-6-5-7-33-19)11-18-10-17-9-15(2)8-16(3)22(17)24-23(18)31/h5-10H,4,11-14H2,1-3H3,(H,24,31)
InChIKeyCXFYOHBJJIJRSE-UHFFFAOYSA-N
XLogP2.96
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate (CID 1171162) is ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?
The InChIKey is CXFYOHBJJIJRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-4-32-21(30)14-29-20(25-26-27-29)13-28(12-19-6-5-7-33-19)11-18-10-17-9-15(2)8-16(3)22(17)24-23(18)31/h5-10H,4,11-14H2,1-3H3,(H,24,31).
What are the key properties of ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate has a molecular weight of 466.57 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1171162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).