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

C22H24N6O3S — CID 1170669

IUPACethyl 2-[5-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C22H24N6O3S/c1-3-31-21(29)14-28-20(24-25-26-28)13-27(12-18-5-4-8-32-18)11-17-10-16-9-15(2)6-7-19(16)23-22(17)30/h4-10H,3,11-14H2,1-2H3,(H,23,30)
InChIKeyBXCYHDZNAVINAF-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.65
Rot. Bonds9

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

ethyl 2-[5-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate (PubChem CID 1170669) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is ethyl 2-[5-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate
PubChem CID1170669
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Nameethyl 2-[5-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C22H24N6O3S/c1-3-31-21(29)14-28-20(24-25-26-28)13-27(12-18-5-4-8-32-18)11-17-10-16-9-15(2)6-7-19(16)23-22(17)30/h4-10H,3,11-14H2,1-2H3,(H,23,30)
InChIKeyBXCYHDZNAVINAF-UHFFFAOYSA-N
XLogP2.65
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.65
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-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate (CID 1170669) is ethyl 2-[5-[[(6-methyl-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-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1CN(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of ethyl 2-[5-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?
The InChIKey is BXCYHDZNAVINAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-3-31-21(29)14-28-20(24-25-26-28)13-27(12-18-5-4-8-32-18)11-17-10-16-9-15(2)6-7-19(16)23-22(17)30/h4-10H,3,11-14H2,1-2H3,(H,23,30).
What are the key properties of ethyl 2-[5-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate has a molecular weight of 452.54 g/mol, XLogP of 2.65, 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-methyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 1170669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).