3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

C23H22N6O2S — CID 3200576

IUPAC3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)cc2c1
InChIInChI=1S/C23H22N6O2S/c1-16-6-7-21-17(10-16)11-18(23(30)24-21)12-28(14-20-5-3-9-32-20)15-22-25-26-27-29(22)13-19-4-2-8-31-19/h2-11H,12-15H2,1H3,(H,24,30)
InChIKeyXJMQHZPUWOTATL-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.73
Rot. Bonds8

About 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3200576) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3200576
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)cc2c1
InChIInChI=1S/C23H22N6O2S/c1-16-6-7-21-17(10-16)11-18(23(30)24-21)12-28(14-20-5-3-9-32-20)15-22-25-26-27-29(22)13-19-4-2-8-31-19/h2-11H,12-15H2,1H3,(H,24,30)
InChIKeyXJMQHZPUWOTATL-UHFFFAOYSA-N
XLogP3.73
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-ethyl-3-[[[1-(2-furanylmethyl)-5-tetrazolyl]methyl-(phenylmethyl)amino]methyl]-1H-quinolin-2-one
CID 646225
3-[[[1-[1-(2-furanylmethyl)-5-tetrazolyl]-2-methylpropyl]-(2-oxolanylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 646349
3-({Furan-2-ylmethyl-[2-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649371
3-({Furan-2-ylmethyl-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649417
3-{(Furan-2-ylmethyl-thiophen-2-ylmethyl-amino)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-7-methyl-1H-quinolin-2-one
CID 649438
3-({[1-(1-Furan-2-ylmethyl-1H-tetrazol-5-yl)-propyl]-phenethyl-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 650011
6-Ethyl-3-{[(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-(2-methoxy-benzyl)-amino]-methyl}-1H-quinolin-2-one
CID 651078
8-{[(1-Furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-thiophen-2-ylmethyl-amino]-methyl}-2,3-dihydro-6H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 651216
3-({[1-(1-Furan-2-ylmethyl-1H-tetrazol-5-yl)-propyl]-phenethyl-amino}-methyl)-6-methyl-1H-quinolin-2-one
CID 653784
3-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(furan-2-ylmethyl-thiophen-2-ylmethyl-amino)-methyl]-7-methyl-1H-quinolin-2-one
CID 3187283
3-({[1-(1-tert-Butyl-1H-tetrazol-5-yl)-propyl]-furan-2-ylmethyl-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 3200753
3-[({1-[1-(Furan-2-ylmethyl)-1,2,3,4-tetrazol-5-YL]ethyl}(3-hydroxypropyl)amino)methyl]-6-methyl-1H-quinolin-2-one
CID 3213039

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3200576) is 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)cc2c1.
What is the InChIKey of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is XJMQHZPUWOTATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-16-6-7-21-17(10-16)11-18(23(30)24-21)12-28(14-20-5-3-9-32-20)15-22-25-26-27-29(22)13-19-4-2-8-31-19/h2-11H,12-15H2,1H3,(H,24,30).
What are the key properties of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 446.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).