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

C28H30N6OS — CID 3187391

IUPAC3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3cccs3)c(=O)[nH]c12
InChIInChI=1S/C28H30N6OS/c1-19-10-8-13-21-16-23(27(35)29-24(19)21)25(26-30-31-32-34(26)28(2,3)4)33(18-22-14-9-15-36-22)17-20-11-6-5-7-12-20/h5-16,25H,17-18H2,1-4H3,(H,29,35)
InChIKeyQPMJJJVBHNSSAK-UHFFFAOYSA-N
MW498.66 g/mol
LogP5.43
Rot. Bonds7

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

3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3187391) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
PubChem CID3187391
Molecular FormulaC28H30N6OS
Molecular Weight498.66 g/mol
Exact Mass498.22
IUPAC Name3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(C(c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3cccs3)c(=O)[nH]c12
InChIInChI=1S/C28H30N6OS/c1-19-10-8-13-21-16-23(27(35)29-24(19)21)25(26-30-31-32-34(26)28(2,3)4)33(18-22-14-9-15-36-22)17-20-11-6-5-7-12-20/h5-16,25H,17-18H2,1-4H3,(H,29,35)
InChIKeyQPMJJJVBHNSSAK-UHFFFAOYSA-N
XLogP5.43
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 3187391) is 3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3cccs3)c(=O)[nH]c12.
What is the InChIKey of 3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is QPMJJJVBHNSSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-19-10-8-13-21-16-23(27(35)29-24(19)21)25(26-30-31-32-34(26)28(2,3)4)33(18-22-14-9-15-36-22)17-20-11-6-5-7-12-20/h5-16,25H,17-18H2,1-4H3,(H,29,35).
What are the key properties of 3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 498.66 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(thiophen-2-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3187391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).