3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one

C29H32N6O3S — CID 1074599

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1074599) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 1074599
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N(Cc3ccco3)Cc3cccs3)cc2c1
• InChI: InChI=1S/C29H32N6O3S/c1-2-37-22-12-13-26-20(16-22)17-25(29(36)30-26)27(28-31-32-33-35(28)21-8-4-3-5-9-21)34(18-23-10-6-14-38-23)19-24-11-7-15-39-24/h6-7,10-17,21,27H,2-5,8-9,18-19H2,1H3,(H,30,36)/t27-/m0/s1
• InChIKey: BMDLZYHODPUBOC-MHZLTWQESA-N
• XLogP: 5.86
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 1074599) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N(Cc3ccco3)Cc3cccs3)cc2c1.

What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is BMDLZYHODPUBOC-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-2-37-22-12-13-26-20(16-22)17-25(29(36)30-26)27(28-31-32-33-35(28)21-8-4-3-5-9-21)34(18-23-10-6-14-38-23)19-24-11-7-15-39-24/h6-7,10-17,21,27H,2-5,8-9,18-19H2,1H3,(H,30,36)/t27-/m0/s1.

What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 544.68 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1074599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).