3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C27H30N6O2S — CID 3150250

About 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3150250) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3150250
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)Cc3cccs3)cc2c1
• InChI: InChI=1S/C27H30N6O2S/c1-17-12-18(2)23-19(13-17)14-22(26(34)28-23)24(25-29-30-31-33(25)27(3,4)5)32(15-20-8-6-10-35-20)16-21-9-7-11-36-21/h6-14,24H,15-16H2,1-5H3,(H,28,34)
• InChIKey: PJHAYOREXLOFEF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3150250) is 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)Cc3cccs3)cc2c1.

What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is PJHAYOREXLOFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-17-12-18(2)23-19(13-17)14-22(26(34)28-23)24(25-29-30-31-33(25)27(3,4)5)32(15-20-8-6-10-35-20)16-21-9-7-11-36-21/h6-14,24H,15-16H2,1-5H3,(H,28,34).

What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 502.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3150250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).