3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C23H22N6O2S — CID 3200575

IUPAC3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c12
InChIInChI=1S/C23H22N6O2S/c1-16-5-2-6-17-11-18(23(30)24-22(16)17)12-28(14-20-8-4-10-32-20)15-21-25-26-27-29(21)13-19-7-3-9-31-19/h2-11H,12-15H2,1H3,(H,24,30)
InChIKeyMLJLSPQEJOYAPC-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]-8-methyl-1H-quinolin-2-one

3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3200575) 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]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID3200575
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]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c12
InChIInChI=1S/C23H22N6O2S/c1-16-5-2-6-17-11-18(23(30)24-22(16)17)12-28(14-20-8-4-10-32-20)15-21-25-26-27-29(21)13-19-7-3-9-31-19/h2-11H,12-15H2,1H3,(H,24,30)
InChIKeyMLJLSPQEJOYAPC-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

3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1463988
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3200499
3-[[furan-2-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463983
3-[[benzyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200597
3-[[(1-cyclopentyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1170879
3-[[1,3-benzodioxol-5-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 646473
3-[[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl-(furan-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1463902
cyclopentyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]azanium
CID 7382742
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3470075
3-[[(1-benzyltetrazol-5-yl)methyl-(furan-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1171336
8-[[furan-2-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464430
7,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1170973

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 3200575) is 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-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]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c12.
What is the InChIKey of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is MLJLSPQEJOYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-16-5-2-6-17-11-18(23(30)24-22(16)17)12-28(14-20-8-4-10-32-20)15-21-25-26-27-29(21)13-19-7-3-9-31-19/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]-8-methyl-1H-quinolin-2-one?
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-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]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).