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

C29H30N6O2S — CID 1173603

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

3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1173603) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1173603
• Molecular Formula: C29H30N6O2S
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.22
• IUPAC Name: 3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N(Cc3cccs3)C[C@H]3CCCO3)cc2c1
• InChI: InChI=1S/C29H30N6O2S/c1-20-11-12-26-22(15-20)16-25(29(36)30-26)27(28-31-32-33-35(28)17-21-7-3-2-4-8-21)34(18-23-9-5-13-37-23)19-24-10-6-14-38-24/h2-4,6-8,10-12,14-16,23,27H,5,9,13,17-19H2,1H3,(H,30,36)/t23-,27+/m1/s1
• InChIKey: YTEUOKDREMZTNB-KCWPFWIISA-N
• XLogP: 4.70
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 1173603) is 3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N(Cc3cccs3)C[C@H]3CCCO3)cc2c1.

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

The InChIKey is YTEUOKDREMZTNB-KCWPFWIISA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-20-11-12-26-22(15-20)16-25(29(36)30-26)27(28-31-32-33-35(28)17-21-7-3-2-4-8-21)34(18-23-9-5-13-37-23)19-24-10-6-14-38-24/h2-4,6-8,10-12,14-16,23,27H,5,9,13,17-19H2,1H3,(H,30,36)/t23-,27+/m1/s1.

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

3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 526.67 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-benzyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1173603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).