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

C25H24N6O2S — CID 1171648

IUPAC3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIInChI=1S/C25H24N6O2S/c1-33-21-9-10-23-19(13-21)12-20(25(32)26-23)15-30(16-22-8-5-11-34-22)17-24-27-28-29-31(24)14-18-6-3-2-4-7-18/h2-13H,14-17H2,1H3,(H,26,32)
InChIKeyOWWCEZIHTQGTGL-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.84
Rot. Bonds9

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

3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1171648) has the molecular formula C25H24N6O2S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID1171648
Molecular FormulaC25H24N6O2S
Molecular Weight472.57 g/mol
Exact Mass472.17
IUPAC Name3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
InChIInChI=1S/C25H24N6O2S/c1-33-21-9-10-23-19(13-21)12-20(25(32)26-23)15-30(16-22-8-5-11-34-22)17-24-27-28-29-31(24)14-18-6-3-2-4-7-18/h2-13H,14-17H2,1H3,(H,26,32)
InChIKeyOWWCEZIHTQGTGL-UHFFFAOYSA-N
XLogP3.84
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 1171648) is 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1.
What is the InChIKey of 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is OWWCEZIHTQGTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S/c1-33-21-9-10-23-19(13-21)12-20(25(32)26-23)15-30(16-22-8-5-11-34-22)17-24-27-28-29-31(24)14-18-6-3-2-4-7-18/h2-13H,14-17H2,1H3,(H,26,32).
What are the key properties of 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 472.57 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1171648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).