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

C25H24N6OS — CID 655818

IUPAC3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C25H24N6OS/c1-18-7-5-10-20-13-21(25(32)26-24(18)20)15-30(16-22-11-6-12-33-22)17-23-27-28-29-31(23)14-19-8-3-2-4-9-19/h2-13H,14-17H2,1H3,(H,26,32)
InChIKeyCODJBMHVEMLILI-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.14
Rot. Bonds8

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

3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 655818) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID655818
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C25H24N6OS/c1-18-7-5-10-20-13-21(25(32)26-24(18)20)15-30(16-22-11-6-12-33-22)17-23-27-28-29-31(23)14-19-8-3-2-4-9-19/h2-13H,14-17H2,1H3,(H,26,32)
InChIKeyCODJBMHVEMLILI-UHFFFAOYSA-N
XLogP4.14
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 655818) is 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12.
What is the InChIKey of 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is CODJBMHVEMLILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-18-7-5-10-20-13-21(25(32)26-24(18)20)15-30(16-22-11-6-12-33-22)17-23-27-28-29-31(23)14-19-8-3-2-4-9-19/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]-8-methyl-1H-quinolin-2-one?
3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 456.58 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzyltetrazol-5-yl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 655818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).